基本信息
- 标准SMILES
O=C(O)c1ccc(Br)cc1- InChIKey
TUXYZHVUPGXXQG-UHFFFAOYSA-N- 分子式
- C7H5BrO2
- 平均分子量
- 201.02 g/mol
- 单同位素质量
- 199.9472915
概述
4-bromobenzoic acid appears as colorless to red crystals. (NTP, 1992)
名称与标识
- 首选名称
- 4-Bromobenzoic acid
- IUPAC
- 4-bromobenzoic acid
- 中文名
- 4-溴苯甲酸
- 英文名
- 4-Bromobenzoic acid
- 分子式
- C7H5BrO2
- 分子量
- 201.02
名称与别名
展开更多名称
数据库标识
- CAS
586-76-5- PubChem CID
- 11464
- DTXSID
DTXSID7060413- ChEMBL
CHEMBL22051- ChEBI
CHEBI:60698- UNII
- 6992P6102O
- EC Number
- 209-581-7
- Nikkaji
- J43.481G
性质
结构计算性质
- XLogP
- 2.9
- 极性表面积
- 37.3 Ų
- 氢键供体
- 1
- 氢键受体
- 2
- 可旋转键
- 1
- 重原子
- 10
- 形式电荷
- 0
- 复杂度
- 128
实验与物化性质
Physical Description
4-bromobenzoic acid appears as colorless to red crystals. (NTP, 1992)
Solid; [Merck Index] Colorless to red solid; [CAMEO] Beige powder; [Aldrich MSDS]
物理化学性质
- 熔点
- 252 · 252-254 °C (lit.)
- 沸点
- 116 °C · 116 °C(Press: 15-16 Torr)
- 密度
- 1 · 1,894 g/cm3
- 折射率
- 1.608 · 1.6080 (estimate)
- 储存条件
- Sealed in dry,Room Temperature
- 溶解度
- 5 % · ethanol: soluble5%
- 形态
- Crystals or Powder
- 酸度系数(pKa)
- 3.96 · 3.96(at 25℃)
- 颜色
- White to beige to pink-brownish
- 水溶解性
- SOLUBLE IN HOT WATER
- Merck
- 14 · 14,1408
- BRN
- 1906923 · 1906923
- 稳定性
- Stable. Incompatible with strong oxidizing agents.
- 化妆品成分功效
- SKIN CONDITIONING
- InChI
- 1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
- InChIKey
- TUXYZHVUPGXXQG-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc(Br)cc1
- CAS 数据库
- 586 · 586-76-5(CAS DataBase Reference)
- NIST化学物质信息
- 4 · Benzoic acid, 4-bromo-(586-76-5)
- EPA化学物质信息
- 4 · 4-Bromobenzoic acid (586-76-5)
化学性质
白色或浅粉红色结晶。熔点254.5℃,相对密度1.894(20/4℃)。溶于醇和醚,微溶于水。
安全与法规
GHS分类
GHS Classification
Danger
H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 63 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危害信息
Regulatory Information
Chemical: Benzoic acid, 4-bromo-
Benzoic acid, 4-bromo-: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in water; those with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Many insoluble carboxylic acids react rapidly with aqueous solutions containing a chemical base and dissolve as the neutralization generates a soluble salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry. Even "insoluble" carboxylic acids may absorb enough water from the air and dissolve sufficiently in it to corrode or dissolve iron, steel, and aluminum parts and containers. Carboxylic acids, like other acids, react with cyanide salts to generate gaseous hydrogen cyanide. The reaction is slower for dry, solid carboxylic acids. Insoluble carboxylic acids react with solutions of cyanides to cause the release of gaseous hydrogen cyanide. Flammable and/or toxic gases and heat are generated by the reaction of carboxylic acids with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides. Carboxylic acids, especially in aqueous solution, also react with sulfites, nitrites, thiosulfates (to give H2S and SO3), dithionites (SO2), to generate flammable and/or toxic gases and heat. Their reaction with carbonates and bicarbonates generates a harmless gas (carbon dioxide) but still heat. Like other organic compounds, carboxylic acids can be oxidized by strong oxidizing agents and reduced by strong reducing agents. These reactions generate heat. A wide variety of products is possible. Like other acids, carboxylic acids may initiate polymerization reactions; like other acids, they often catalyze (increase the rate of) chemical reactions.
安全与防护
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter.
安全数据
- wgk
- 3
- tsca
- TSCA listed
- RTECS号
- DG4448050
- hazard_note
- Irritant
- 存储类别
- 11 - Combustible Solids
- 安全说明
- 26-36-24/25-22-37/39
- 海关编码
- 29163900
- 危险品标志
- Xn,Xi
- 危险性类别
- Acute Tox. 4 Oral
- 危险类别码
- 22-36/37/38-36-37/38
毒性防护
急性毒性口服-小鼠 LD50: 1059 毫克/公斤; 腹腔-小鼠 LD50: 536 毫克/公斤
包装储运
可燃性危险特性热分解排出有毒溴化物烟雾
储运特性库房通风干燥低温
灭火剂水,沙土,泡沫,二氧化碳,干粉
化学与工业
用途与制造
应用领域
简介4-溴苯甲酸(4-Bromobenzoic acid)又称作对溴苯甲酸,为白色或浅粉红色结晶。4-溴苯甲酸是重要的精细化学品,可用作香料原料、4-溴苯甲酸酯的中间体、测量锶、有机微量分析测碳、氢和溴的标准品。
应用4-溴苯甲酸是重要的精细化学品,被用于分析试剂,也是有机合成中间体,被用于有机合成,是染料和医药的中间体。
用途有机合成。测定锶。有机微量分析测定碳、氢和溴的标准品。
用途有机合成中间体。测定锶。有机微量分析测定碳、氢和溴的标准品。
用途用作分析试剂,也用于有机合成
制备方法
制备相转移催化合成对溴苯甲酸:依次向三颈瓶中加入对溴甲苯、催化剂TEBA 、水,打开回流冷凝装置和搅拌器.水浴加热,待水浴温度升至一定温度,向三颈瓶中分批加入高锰酸钾,加完后,控温反应时间2.5 h 左右,反应完毕,趁热抽滤,除去反应中生成的沉淀.滤饼再用沸水连续洗涤2 次,把洗涤液与滤液合并.如液体的颜色为紫色,则加入乙醇,加热使高锰酸钾分解,再过滤,洗涤。 将合并的滤液浓缩,冷却后加入50 %的硫酸进行酸化,出现白色沉淀,放置冷却后,抽滤,滤饼用冷的蒸馏水洗涤,放进红外恒温干燥箱进行干燥,称重.熔点:251 ~ 256 ℃.
生产方法对溴甲苯经氧化、酸化而得。将对溴甲苯、水、氢氧化钾混合后,加热煮沸,分次加入高锰酸钾,再回流4h,经过滤酸化得粗品。再于稀乙醇中用氨水溶解、过滤,盐酸中和、水洗即得成品。
上下游产品信息
上游原料
下游产品
试剂价格
- A12518 · 100g
- 4-溴苯甲酸, 98+%4-Bromobenzoic acid, 98+% — 1003元
- 14870 · 100g
- 4-溴苯甲酸4-Bromobenzoic acid, 97%, Thermo Scientific Chemicals — 1202元
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