2,4,6-三羟基苯甲酸

2,4,6-三羟基苯甲酸 基本信息
CAS号 83-30-7 分子式 C7H6O5
分子量 170.12000 精确质量  170.02200
PSA  97.99000 LogP  0.50160

基本信息 展开↓

CAS号:
83-30-7
3D弹球模型:
立即前往扯扯看
分子式:
C7H6O5
分子量:
170.12000
中文名称:
2,4,6-三羟基苯甲酸
英文名称:
2,4,6-Trihydroxybenzoic Acid
中文别名:
2,4,6-三羟基苯甲酸;
一水2,4,6-三羟基苯甲酸;
间苯三酚羧酸
英文别名:
2,4,6-Trihydroxybenzoic Acid;
2,4,6-Trihydroxybenzoic acid
精确分子量/精确质量:
170.02200
极性分子表面积/PSA:
97.99000
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:
MFCD00002453
EINECS:
201-467-5
PubChem:
24889588
BRN:
2212148
InChI:
InChI=1/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)

物化性质展开↓

外观与性状:
淡米色结晶粉末
密度:
1.749g/cm3
熔点:
~210 °C (dec.)
沸点:
373ºC
闪点:
225.9ºC
折射率:
1.73
其它信息:

一、物性数据

1.       性状:不确定

2.       密度(g/mL,25/4):不确定

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):210

5.       沸点(ºC,常压):不确定

6.       沸点(ºC,5.2kPa):不确定

7.       折射率:不确定

8.       闪点(ºC):不确定

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:
2918290000
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
S22-S24/25-S26-S37/39
RTECS号:
DH8910000
安全标志:
S22:不要吸入粉尘。
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S24/25:防止皮肤和眼睛接触。
:
危险标志:
Xi

合成路线查看所有的合成路线

  • 487-70-7

    间苯三酚甲醛

  • ~50%

  • 83-30-7

    2,4,6-三羟基苯甲酸

  • 548-83-4

    高良姜素

  • ~27%

  • 83-30-7

    2,4,6-三羟基苯甲酸

  • 36535-79-2

    36535-79-2

  • ~26%

  • 83-30-7

    2,4,6-三羟基苯甲酸

化学图谱

  1. 2,4,6-三羟基苯甲酸质谱(MS)

  2. 2,4,6-三羟基苯甲酸核磁图(1HNMR)

  3. 2,4,6-三羟基苯甲酸红外图谱(IR1)

  4. 2,4,6-三羟基苯甲酸红外图谱(IR2)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DH8910000
CHEMICAL NAME :
Benzoic acid, 2,4,6-trihydroxy-
CAS REGISTRY NUMBER :
83-30-7
BEILSTEIN REFERENCE NO. :
2212148
LAST UPDATED :
199701
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C7-H6-O5
MOLECULAR WEIGHT :
170.13

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>800 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 196,478,1976
毒理学数据:

急性毒性:

小鼠腹腔LD50>800 mg/kg

MSDS 展开↓

Name: 2,4,6-Trihydroxybenzoic Acid Monohydrate, 95% Material Safety Data Sheet
Synonym: Phloroglucinolcarboxylic Acid Monohydrate.
CAS: 83-30-7
Section 1 - Chemical Product MSDS Name: 2,4,6-Trihydroxybenzoic Acid Monohydrate, 95% Material Safety Data Sheet
Synonym: Phloroglucinolcarboxylic Acid Monohydrate.
SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
83-30-7 2,4,6-Trihydroxybenzoic Acid Monohydra 95% 201-467-5
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:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. 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.
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:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with 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:


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. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide. Use agent most appropriate to extinguish fire.
SECTION 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation.
SECTION 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. 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 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 process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels. Exposure Limits CAS# 83-30-7: 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 minimize contact with skin.
Respirators:
A NIOSH/MSHA approved air purifying dust or mist respirator or European Standard EN 149.
SECTION 9 - PHYSICAL AND CHEMICAL PROPERTIES
Physical State: Crystalline powder
Color: light beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 210 deg C dec
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H6O5
Molecular Weight: 170.12
SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, 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# 83-30-7: DH8910000
LD50/LC50:
Not available.
Carcinogenicity:
2,4,6-Trihydroxybenzoic Acid Monohydrate - 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:


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. WGK (Water Danger/Protection) CAS# 83-30-7: No information available. Canada CAS# 83-30-7 is listed on Canada's NDSL List. CAS# 83-30-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 83-30-7 is listed on the TSCA inventory.
SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 9/02/1997 Revision #3 Date: 3/18/2003 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2918290000

概述:
2918290000 其他含酚基但不含其他含氧基羧酸及其酸酐、酰卤化物、过氧化物和过氧酸及它们的衍生物。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。最惠国关税:6.5%。普通关税:30.0%
申报要素:
品名, 成分含量, 用途
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
R.进口食品卫生监督检验S.出口食品卫生监督检验
摘要/Summary:
HS: 2918290000 other carboxylic acids with phenol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) VAT:17.0% MFN tariff:6.5% General tariff:30.0%

分子结构与计算化学数据展开↓

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:4

3.氢键受体数量:5

4.可旋转化学键数量:1

5.互变异构体数量:15

6.拓扑分子极性表面积98

7.重原子数量:12

8.表面电荷:0

9.复杂度:169

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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