2,3-二溴丁酸

2,3-二溴丁酸 基本信息
CAS号 600-30-6 分子式 C4H6Br2O2
分子量 245.89700 精确质量  243.87300
PSA  37.30000 LogP  1.61790

等价的CAS号:

600-30-6,26697-68-7,90429-42-8,125810-56-2

基本信息 展开↓

CAS号:
600-30-6
3D弹球模型:
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分子式:
C4H6Br2O2
分子量:
245.89700
中文名称:
2,3-二溴丁酸
英文名称:
2,3-dibromobutanoic acid
中文别名:
2,3-二溴丁酸;
Pyruvic acid methyl ester;
Brenztraubensaeure-methylester;
methyl 2-oxopropanoate;
Methyl pyruvate;
、;
Alpha-butanoic acid;
butanoic acid;
α-Ketobutyric acid;
2-Ketobutyric acid;
UNII-K4WBE45SCM;
2,3-Pentanedione;
3,3'-sulphonyldianiline;
3,3'-DDS;
3,3'-Diaminodiphenylsulfone;
3-Aminophenyl sulfone;
MCM;
Methyl carbamate;
M-Aminophenol;
m-amino phenol;
Meta Aminophenol;
Aminophenol, 3-;
3-Aminophenol;
Antigene MB;
Zinc salt of 2-mercaptobenzimidazol;
1-sulfanyl-1H-benzimidazole;
1H-benzimidazole-2-thiol;
2-meracapto-benzimidazole;
Rubber Antioxidant MB;
Antioxidant MBI;
Antioxidant MB(MBI);
2-Mercaptobenzimidazole;
Gentiaverm;
Hectograph violet;
hectograph violet sr;
hecto violet r;
hexamethylparaosaniline chloride;
hexamethyl-p-rosaniline chloride;
hexamethyl-p-rosaniline hydrochloride;
Hexamethyl Violet;
hidaco crystal violet;
Meroxyl;
Meroxylan;
meroxylanwander;
Methanaminium, N-[4-[bis[4-(dimethylamino)phenyl]methylene]-2,5-cyclohexadien-1-yli;
Basic Violet 3
英文别名:
2,3-dibromobutanoic acid;
2,3-Dibromobutyric acid;
2,3-Dibrom-buttersaeure;
Butanoic acid,2,3-dibromo
精确分子量/精确质量:
243.87300
极性分子表面积/PSA:
37.30000
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:
MFCD00014334
EINECS:
209-992-1
BRN:
1721669
InChI:
InChI=1/C4H6Br2O2/c1-2(5)3(6)4(7)8/h2-3H,1H3,(H,7,8)/p-1/t2-,3-/m1/s1

物化性质展开↓

密度:
2.114g/cm3
熔点:
86-90 °C
沸点:
100-110°C 2mm
闪点:
100-110°C/2mm
存储条件/存储方法:

贮存:

将密器密封,储存密封的主藏器内,并放在阴凉, 干爽的位置。

稳定性相关:

性质与稳定性:

常温常压下,或不分解产物。

其它信息:

物性数据:
1.          熔点():86-90

2.          沸点(ºC,2 mmHg): 100-110

3.          包装:5g

安全信息展开↓

包装等级:
II
风险类别:
8
海关代码:
2915900090
危险类别码:
R34
安全说明:
S28A-S26
危险标志:
C: Corrosive;

合成路线查看所有的合成路线

  • 107-93-7

    巴豆酸

  • ~97%

  • 600-30-6

    2,3-二溴丁酸

  • 4786-20-3

    2-丁烯腈

  • +

  • 7726-95-6

    溴素

  • 600-30-6

    2,3-二溴丁酸

  • 590-93-2

    2-丁炔酸

  • 600-30-6

    2,3-二溴丁酸

化学图谱

  1. 2,3-二溴丁酸核磁图(1HNMR)

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毒理性展开↓

生态数据:

三、生态学数据:

1、其它有害作用:该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: 2 3-Dibromobutyric Acid 98% Material Safety Data Sheet
Synonym: None known
CAS: 600-30-6
Section 1 - Chemical Product   MSDS Name:2 3-Dibromobutyric Acid 98% Material Safety Data Sheet
Synonym:None known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
600-30-6 2,3-Dibromobutyric Acid 98 209-992-1
Hazard Symbols: C
Risk Phrases: 34

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Causes burns.Corrosive.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye burns. May cause chemical conjunctivitis and corneal damage.
Skin:
Causes skin burns. May cause skin rash (in milder cases), and cold and clammy skin with cyanosis or pale color.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns. May cause perforation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May cause systemic effects.
Inhalation:
May cause severe irritation of the respiratory tract with sore throat, coughing, shortness of breath and delayed lung edema. Causes chemical burns to the respiratory tract. The toxicological properties of this substance have not been fully investigated.
Aspiration may lead to pulmonary edema. May cause systemic effects.
Chronic:
Effects may be delayed.

Section 4 - FIRST AID MEASURES
  Eyes: Get medical aid. Do NOT allow victim to rub eyes or keep eyes closed. Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Destroy contaminated shoes.
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.
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. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
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. Use water spray to keep fire-exposed containers cool. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated.
Non-combustible, substance itself does not burn but may decompose upon heating to produce irritating, corrosive and/or toxic fumes.
Extinguishing Media:
Do NOT get water inside containers. For small fires, use dry chemical, carbon dioxide, or water spray. For large fires, use dry chemical, carbon dioxide, alcohol-resistant foam, or water spray.
Cool containers with flooding quantities of water until well after fire is out.

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. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Do not breathe dust, vapor, mist, or gas. Keep container tightly closed. Avoid ingestion and inhalation. Discard contaminated shoes.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Corrosives area.

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# 600-30-6: 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: Solid
Color: white
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 86.00 - 88.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C4H6Br2O2
Molecular Weight: 245.90

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, dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 600-30-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,3-Dibromobutyric Acid - Not listed by ACGIH, IARC, or NTP.

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: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
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 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 600-30-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 600-30-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 600-30-6 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:2915900090

概述:
2915900090. 其他饱和无环一元羧酸及其酸酐(酰卤、过氧)化物、过氧酸及其卤化、硝化、磺化、亚硝化衍生物. 增值税率:17.0%. 退税率:9.0%. 监管条件:AB(入境货物通关单,出境货物通关单). 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
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M.进口商品检验N.出口商品检验
摘要/Summary:
2915900090 other saturated acyclic monocarboxylic acids and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) 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


 

五、分子性质数据:

1   摩尔折射率:37.52

2   摩尔体积(m3/mol):116.3

3   等张比容(90.2K):312.1

4   表面张力(dyne/cm):51.8

5 极化率(10-24cm3):14.87

计算化学数据


1.疏水参数计算参考值(XlogP):1.8

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:无

6.拓扑分子极性表面积37.3

7.重原子数量:8

8.表面电荷:0

9.复杂度:94

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:2

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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