cas号： 713-68-8 ，名称： 3-苯氧基苯酚的性质/作用/用途-化学加百科

3-苯氧基苯酚

3-苯氧基苯酚基本信息
CAS号	713-68-8	分子式	C12H10O2
分子量	186.20700	精确质量	186.06800
PSA	29.46000	LogP	3.18450

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基本信息制备方法与用途物化性质安全信息合成路线化学图谱毒性 MSDS 结构与计算数据上下游

基本信息展开↓

CAS号：: 713-68-8
3D弹球模型：: 立即前往扯扯看
分子式：: C12H10O2
分子量：: 186.20700
中文名称：: 3-苯氧基苯酚
英文名称：: 3-phenoxyphenol
中文别名：: 3-苯氧基苯酚;
三苯氧基苯酚
英文别名：: 3-phenoxyphenol;
phenyl Resorcinol;
Phenol,3-phenoxy;
m-Phenoxyphenol;
Phenol,m-phenoxy;
3-Phenoxy-phenol;
EINECS 211-930-3;
meta-phenoxyphenol;
3-PHENOXYPHENOL;
3-Hydroxydiphenyl ether;
3-hydroxyphenyl phenylether
精确分子量/精确质量：: 186.06800
极性分子表面积/PSA：: 29.46000
油水分配系数/LogP：: LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：: MFCD00003543
EINECS：: 211-930-3
PubChem：: 24856184
InChI：: InChI=1/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H

生产制备方法及用途展开↓

合成制备方法

物化性质展开↓

密度：: 1.159 g/mL at 25 °C(lit.)
熔点：: 41-42 °C(lit.)
沸点：: 185 °C12 mm Hg(lit.)
闪点：: >230 °F
折射率：: n20/D 1.601(lit.)
存储条件/存储方法：: 存放在密封容器内，并放在阴凉，干燥处。储存的地方必须远离氧化剂。
稳定性相关：: 远离氧化物。
其它信息：: 1.       性状：黄色粘性液体。

2.       密度（g/mL,25/4℃）：1.159

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：41-42

5.       沸点（ºC,常压）：

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率：1.601

8.       闪点（ºC）：＞110

9.       比旋光度（º）：未确定

10.    自燃点或引燃温度（ºC）：未确定

11.    蒸气压（kPa,25ºC）：未确定

12.    饱和蒸气压（kPa,60ºC）：未确定

13.    燃烧热（KJ/mol）：未确定

14.    临界温度（ºC）：未确定

15.    临界压力（KPa）：未确定

16.    油水（辛醇/水）分配系数的对数值：未确定

17.    爆炸上限（%,V/V）：未确定

18.    爆炸下限（%,V/V）：未确定

19.    溶解性：未确定。

安全信息展开↓

海关代码：: 29094990
WGK_Germany：: 3
德国有关水污染物质的分类清单
危险类别码：: 22-36/37/38-34
安全说明：: S26-S36
RTECS号：: SM7700000
安全标志：: S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志：: Xn,Xi,C

合成路线查看所有的合成路线

585509-92-8

1-(benzyloxy)-3-phenoxybenzene
→

~97%
713-68-8

3-苯氧基苯酚

1655-68-1

3-苯氧基苯甲醚
→

~81%
713-68-8

3-苯氧基苯酚

620-55-3

1-nitro-3-phenoxybenzene
→
713-68-8

3-苯氧基苯酚

化学图谱

3-苯氧基苯酚质谱(MS)
3-苯氧基苯酚核磁图(¹³CNMR)
3-苯氧基苯酚红外图谱(IR1)

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :: SM7700000

CHEMICAL NAME :: Phenol, m-phenoxy-

CAS REGISTRY NUMBER :: 713-68-8

BEILSTEIN REFERENCE NO. :: 1869624

LAST UPDATED :: 199710

DATA ITEMS CITED :: 12

MOLECULAR FORMULA :: C12-H10-O2

MOLECULAR WEIGHT :: 186.22

WISWESSER LINE NOTATION :: QR COR

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 1211 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: HYSAAV Hygiene and Sanitation (USSR). English translation of GISAAA. (Springfield, VA) 1964-71. Discontinued. Volume(issue)/page/year: 36(1-3),293,1971

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 2750 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: HYSAAV Hygiene and Sanitation (USSR). English translation of GISAAA. (Springfield, VA) 1964-71. Discontinued. Volume(issue)/page/year: 36(1-3),293,1971

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 200 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - tremor Vascular - regional or general arteriolar or venous dilation

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: 0TS0570999

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 493 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: HYSAAV Hygiene and Sanitation (USSR). English translation of GISAAA. (Springfield, VA) 1964-71. Discontinued. Volume(issue)/page/year: 36(1-3),293,1971

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 200 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: 0TS0570999

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Mammal - species unspecified

DOSE/DURATION :: 2307 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 45(10),16,1980

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Mammal - species unspecified

DOSE/DURATION :: 1057 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 45(10),16,1980 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 12500 ug/m3/6H/19W-I

TOXIC EFFECTS :: Blood - other changes Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - catalases Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - other oxidoreductases

REFERENCE :: GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 36(2),106,1971

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - guinea pig

DOSE/DURATION :: 12500 ug/m3/6H/19W-I

TOXIC EFFECTS :: Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - catalases Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - other oxidoreductases

REFERENCE :: GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 36(2),106,1971

毒理学数据：

1、急性毒性：大鼠（口服）LD50： 1,211 mg/kg

大鼠（皮上）LD50： 2,750 mg/kg

大鼠（腹膜）LD50： 200mg/kg

小鼠（口服）LD50： 493 mg/kg

小鼠（腹膜）LD50： 200 mg/kg

哺乳动物（口服）LD50： 2,307g/kg

哺乳动物（皮上）LD50： 1,057 mg/kg

由于食盐的LD50是3,000 mg/kg，BPA的急性毒性程度与食盐同。

生态数据：

对水稍微有危害的，不要让未稀释或者大量产品接触地下水，水道或者污水系统。若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

Name:	3-Phenoxyphenol Material Safety Data Sheet
Synonym:	M-Phenoxypheno
CAS:	713-68-8

Section 1 - Chemical Product MSDS Name:3-Phenoxyphenol Material Safety Data Sheet
Synonym:M-Phenoxypheno

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
713-68-8	Phenol, 3-Phenoxy-	ca 100	211-930-3

Hazard Symbols: XN
Risk Phrases: 22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful if swallowed. Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Use water spray to keep fire-exposed containers cool. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Provide ventilation.

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 713-68-8: Russia: 1 mg/m3 TWA Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Viscous liquid
Color: viscous light yellow
Odor: phenol-like
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 175 deg C @ 7.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: 41-42C
Solubility in water:
Specific Gravity/Density: 1.159
Molecular Formula: C12H10O2
Molecular Weight: 186.21

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong bases, strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 713-68-8: SM7700000 LD50/LC50:
CAS# 713-68-8: Oral, mouse: LD50 = 493 mg/kg; Oral, mouse: LD50 = 493 mg/kg; Oral, rat: LD50 = 1211 mg/kg; Oral, rat: LD50 = 1211 mg/kg; Skin, rat: LD50 = 2750 mg/kg; Skin, rat: LD50 = 2750 mg/kg/25M.
Carcinogenicity:
Phenol, 3-Phenoxy- - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 37/39 Wear suitable gloves and eye/face
protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 713-68-8: No information available.
Canada
CAS# 713-68-8 is listed on Canada's NDSL List.
CAS# 713-68-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 713-68-8 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

分子结构数据

1、摩尔折射率：54.57

2、摩尔体积（m³/mol）：158.4

3、等张比容（90.2K）：413.4

4、表面张力（dyne/cm）：46.3

5、介电常数：

6、偶极距（10^-24cm³）：

7、极化率：21.63

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:1

3.氢键受体数量:2

4.可旋转化学键数量:2

5.互变异构体数量:3

6.拓扑分子极性表面积29.5

7.重原子数量:14

8.表面电荷:0

9.复杂度:164

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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