4-苯氧基苯甲醛

4-苯氧基苯甲醛 基本信息
CAS号 67-36-7 分子式 C13H10O2
分子量 198.21700 精确质量 　198.06800
PSA 　26.30000 LogP 　3.29140
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
67-36-7
3D弹球模型：
立即前往扯扯看
分子式：
C13H10O2
分子量：
198.21700
中文名称：
4-苯氧基苯甲醛
英文名称：
4-Phenoxybenzaldehyde
中文别名：
4-苯氧基苯甲醛;
对苯氧基苯甲醛
英文别名：
4-Phenoxybenzaldehyde;
4-phenyloxybenzaldehyde;
4-PhOC6H4-CHO;
p-phenoxybenzaldehyde;
4-OPhC6H4CHO;
4-Phenoxy-benzaldehyde;
Benzaldehyde,p-phenoxy;
para-phenoxy benzaldehyde;
EINECS 200-650-7;
4-Formyldiphenyl ether;
Benzaldehyde,4-phenoxy
精确分子量/精确质量：
198.06800
极性分子表面积/PSA：
26.30000
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：
MFCD00003383
EINECS：
200-650-7
PubChem：
24887220
BRN：
1947841
InChI：
InChI=1/C13H10O2/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-10H

物化性质展开↓

外观与性状：
透明淡黄色液体
密度：
1.132 g/mL at 25 °C(lit.)
熔点：
24-25 °C(lit.)
沸点：
185 °C14 mm Hg(lit.)
闪点：
>230 °F
折射率：
n20/D 1.611(lit.)
其它信息：

1.       性状：不确定

2.       密度（g/mL,25/4℃）：1.132

3.       相对蒸汽密度（g/mL,空气=1）：不确定

4.       熔点（ºC）：24-25

5.       沸点（ºC,常压）：不确定

6.       沸点（ºC, 14mmHg）：185

7.       折射率：1.611

8.       闪点（ºF）：>230

9.       比旋光度（º）：不确定

10.    自燃点或引燃温度（ºC）：不确定

11.    蒸气压（kPa,25ºC）：不确定

12.    饱和蒸气压（kPa,60ºC）：不确定

13.    燃烧热（KJ/mol）：不确定

14.    临界温度（ºC）：不确定

15.    临界压力（KPa）：不确定

16.    油水（辛醇/水）分配系数的对数值：不确定

17.    爆炸上限（%,V/V）：不确定

18.    爆炸下限（%,V/V）：不确定

19.    溶解性：不确定

安全信息展开↓

海关代码：
2912499000
WGK_Germany：
3
德国有关水污染物质的分类清单
安全说明：
S23-S24/25
RTECS号：
CU7560000
安全标志：
S23:不要吸入蒸汽。
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 555-16-8

    对硝基苯甲醛

  • +

  • 108-95-2

    苯酚

  • →

    ~98%

  • 67-36-7

    4-苯氧基苯甲醛

  • 1122-91-4

    4-溴苯甲醛

  • +

  • 108-95-2

    苯酚

  • →

    ~93%

  • 67-36-7

    4-苯氧基苯甲醛

  • 104-88-1

    4-氯苯甲醛

  • +

  • 108-95-2

    苯酚

  • →

    ~92%

  • 67-36-7

    4-苯氧基苯甲醛

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CU7560000
CHEMICAL NAME :
Benzaldehyde, p-phenoxy-
CAS REGISTRY NUMBER :
67-36-7
BEILSTEIN REFERENCE NO. :
1947841
LAST UPDATED :
199709
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C13-H10-O2
MOLECULAR WEIGHT :
198.23
WISWESSER LINE NOTATION :
VHR DOR

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
190 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 19,964,1964
毒理学数据：

急性毒性：小鼠途径未知LD50：190 mg/kg；

MSDS 展开↓

Name: 4-Phenoxybenzaldehyde 98% Material Safety Data Sheet
Synonym: Benzaldehyde,4-phenoxy; 4-formyldiphenylether; p-phenoxybenzaldehyd
CAS: 67-36-7
Section 1 - Chemical Product   MSDS Name:4-Phenoxybenzaldehyde 98% Material Safety Data Sheet
Synonym:Benzaldehyde,4-phenoxy; 4-formyldiphenylether; p-phenoxybenzaldehyd
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
67-36-7 4-Phenoxybenzaldehyde 98 200-650-7
Hazard Symbols: None Listed.
Risk Phrases: None Listed.
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
No information regarding eye irritation and other potential effects was found.
Skin:
No information regarding skin irritation and other potential effects was found.
Ingestion:
May cause digestive tract disturbances. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.
Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
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:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
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:
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.
Extinguishing Media:
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. Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. 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:
Keep container closed when not in use. 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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 67-36-7: 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:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: clear colorless to yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 185 deg C
Freezing/Melting Point: 24.00 - 25.00 deg C
Autoignition Temperature: Not available.
Flash Point: > 112 deg C (> 233.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.1320g/cm3
Molecular Formula: C13H10O2
Molecular Weight: 198.22
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, strong oxidants.
Incompatibilities with Other Materials:
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# 67-36-7: CU7560000 LD50/LC50:
Not available.
Carcinogenicity:
4-Phenoxybenzaldehyde - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 67-36-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 67-36-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 67-36-7 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2912499000

概述：
2912499000. 其他醛醚、醛酚及含其他含氧基的醛. 增值税率:17.0%. 退税率:9.0%. 监管条件:无. 最惠国关税:5.5%. 普通关税:30.0%
申报要素：
品名, 成分含量, 用途, 四聚甲醛报明外观
摘要/Summary：
2912499000. other aldehyde-ethers, aldehyde-phenols and aldehydes with other oxygen function. VAT:17.0%. Tax rebate rate:9.0%. . MFN tariff:5.5%. General tariff:30.0%

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：59.44

2、   摩尔体积（m3/mol）：171.6

3、   等张比容（90.2K）：443.4

4、   表面张力（dyne/cm）：44.5

5、   极化率（10-24cm3）：23.56

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:0

3.氢键受体数量:2

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积26.3

7.重原子数量:15

8.表面电荷:0

9.复杂度:189

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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