기본 정보
- 표준 SMILES
O=C(O)c1ccc(Br)cc1- InChIKey
TUXYZHVUPGXXQG-UHFFFAOYSA-N- 분자식
- C7H5BrO2
- 평균 분자량
- 201.02 g/mol
- 단동위원소 질량
- 199.9472915
개요
4-bromobenzoic acid appears as colorless to red crystals. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 4-Bromobenzoic acid
- IUPAC
- 4-bromobenzoic acid
- 영어명
- 4-Bromobenzoic acid
- 분자식
- C7H5BrO2
- 분자량
- 201.02
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
586-76-5- PubChem CID
- 11464
- DTXSID
DTXSID7060413- ChEMBL
CHEMBL22051- ChEBI
CHEBI:60698- UNII
- 6992P6102O
- EC Number
- 209-581-7
- Nikkaji
- J43.481G
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 128
실험 및 물리화학적 성질
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]
물리화학적 성질
- 녹는점
- 252 · 252-254 °C (lit.)
- 끓는 점
- 116 °C · 116 °C(Press: 15-16 Torr)
- 밀도
- 1 · 1,894 g/cm3
- 굴절률
- 1.608 · 1.6080 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 5 % · 에탄올: 가용성5%
- 물리적 상태
- 결정 또는 분말
- 산도 계수 (pKa)
- 3.96 · 3.96(at 25℃)
- 색상
- 흰색에서 베이지색, 분홍색 갈색
- 수용성
- 뜨거운 물에 용해됨
- Merck
- 14 · 14,1408
- BRN
- 1906923 · 1906923
- 안정성
- 안정적인. 강한 산화제와 호환되지 않습니다.
- 화장품 원료 기능
- 피부 컨디셔닝
- 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
- NIST
- 4 · Benzoic acid, 4-bromo-(586-76-5)
- EPA
- 4 · 4-Bromobenzoic acid (586-76-5)
화학적 성질
White to light yellow crystal powder
안전 및 규제
GHS 분류
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.
유해성 정보
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.
안전 및 보호
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.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DG4448050
- HS 번호
- 29163900
- risk_code
- 22-36/37/38-36-37/38
- hazard_code
- Xn,Xi
- safety_code
- 26-36-24/25-22-37/39
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
응용 분야
용도4-Bromobenzoic acid was used to study the metabolic fate of 2-,3-and 4-bromo benzoic acids in rat hepatocytes incubation using high temperature liquid chromatography. It was used in bromine-specific detection of the metabolites of 2-,3-and 4-bromobenzoic acid in the urine and bile of rats by inductively coupled plasma mass spectrometry. It is also used as an intermediate for the synthesis of agrochemicals, pharmaceutical, chemical intermediates and liquid crystals.
일반 설명Colorless to red crystals.
제조 방법
4-Bromobenzoic acid is obtained by the reaction of p-bromotoluene with glacial acetic acid as the molten agent and oxygen as the oxidant, utilising a liquid-phase oxidation catalytic method under the action of a catalyst. The catalyst is a combination of acetic acid cobalt, manganese acetate, and bromide compounds.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: A bromobenzoic acid carrying a single bromo subsituent at the 4-position.
관련 반응
연결된 노트
불러오는 중…