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4-Bromobenzoic acid

HCID 11464
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
586-76-5
표준 SMILES
O=C(O)c1ccc(Br)cc1
InChIKey
TUXYZHVUPGXXQG-UHFFFAOYSA-N
분자식
C7H5BrO2
평균 분자량
201.02 g/mol
단동위원소 질량
199.94729

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

4-Bromobenzoic acid586-76-5P-BROMOBENZOIC ACIDBenzoic acid, 4-bromo-p-CarboxybromobenzeneBenzoic acid, p-bromo-p-Bromobenzenecarboxylic acid4-Brom-benzoesaeure4-carboxybromobenzene4-bromobenzenecarboxylic acidEINECS 209-581-7NSC 17582
이름 더 보기
4-bromo-benzoicaci4-Bromobenzoic aicdBenzoicacid,4-bromo-'LGC' (4008)Homarine HCL4-BrombenzoesureAKOS BBS-00003716p-bromo-benzoicaci
BROMOBENZOIC ACID, P-BRN 1906923AI3-08859NSC-175824-09-00-01017 (Beilstein Handbook Reference)6992P6102ODTXSID7060413CHEBI:60698

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 물성보충 중

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

Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesCrystal structure
LogP2.86
Melting Point473.9 °F (NTP, 1992)
Physical Description · 2건

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

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

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 · 2건

Chemical: Benzoic acid, 4-bromo-

Benzoic acid, 4-bromo-: Does not have an individual approval but may be used under an appropriate group standard

Health HazardsACUTE/CHRONIC HAZARDS: Explodes above its melting point. (NTP, 1992)
Hazards SummaryAn irritant; Harmful by ingestion; [Aldrich MSDS]
Reactive GroupAcids, Carboxylic
Reactivity Profile · 1건

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.

Air and Water ReactionsNo rapid reaction with air. No rapid reaction with water.
Hazard Classes and CategoriesAcute Tox. 4 (95.2%)

안전 및 보호

Fire FightingA fire in your laboratory involving this chemical should be extinguished with a dry chemical, carbon dioxide or halon extinguisher. (NTP, 1992)
First Aid · 1건

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) · 1건

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

UsesUsed to detect strontium in organic syntheses; [Merck Index]
General Manufacturing InformationBenzoic acid, 4-bromo-: ACTIVE
응용 분야 · 2건

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 · 1건

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

산소, 냉각된 액체4-브로모톨루엔

하류 제품

ETHYL 4-ACETYLBENZOATE4-카르복시 페닐 붕소산 피나콜 에스테르4-(3-TERT-BUTYL-1,2,4-OXADIAZOL-5-YL)PHENYLBORONIC ACID3-TERT-BUTYL-5-(4-BROMOPHENYL)-1,2,4-OXADIAZOLEMethyl 4-bromo-3-nitrobenzoateMethyl 2-bromobenzoate4-에틸닐-벤조산4-브로모-4'-메톡시벤조페논2-(4-브로모페닐)-1,3,4-옥사디아졸4'-tert-부틸[1,1'-비페닐]-4-카르복실산4-AZIDOBENZOIC ACID4-아미노카본페닐페닐보론산,피나콜에스테르4-N-HEPTYLBENZOIC ACID4,4'-비스(히드록시메틸)비페닐4-(트리플루오로아세틸)톨루엔3-브로모-4-(트리플루오로메틸)벤조산4-(Methylamino)benzoic acid

추가 설명

정의ChEBI: A bromobenzoic acid carrying a single bromo subsituent at the 4-position.

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214건
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