3-Bromobenzoic acid

HCID 11456CAS 585-76-2
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기본 정보

표준 SMILES
O=C(O)c1cccc(Br)c1
InChIKey
VOIZNVUXCQLQHS-UHFFFAOYSA-N
분자식
C7H5BrO2
평균 분자량
201.02 g/mol
단동위원소 질량
199.9472915

개요

3-bromobenzoic acid is a bromobenzoic acid carrying a single bromo subsituent at the 3-position.

이름 및 식별자

우선 이름
3-Bromobenzoic acid
IUPAC
3-bromobenzoic acid
영어명
3-Bromobenzoic acid
분자식
C7H5BrO2
분자량
201.02

이름 및 동의어

3-BROMOBENZOIC ACID585-76-2m-Bromobenzoic acidBenzoic acid, 3-bromo-Benzoic acid, m-bromo-NSC 3980EINECS 209-562-37DCT3A73LXNSC 32739AI3-08854NSC-3980NSC-32739
이름 더 보기
3-BromobenzoicAcid99%QVR CENSC 83519BrombenzoesaureBrombenzoicacid3-BROMBENZOIC ACID3-bromo-benzoicaci3-BroMobenzoic aicd
BENZOIC ACID,2-BROMODTXSID8060408CHEBI:166850mBromobenzoic acidBenzoic acid, mbromoBenzoic acid, 3bromoRefChem:499305Benzoic acid, mbromo (8CI)

데이터베이스 식별자

CAS
585-76-2
PubChem CID
11456
DTXSID
DTXSID8060408
ChEMBL
CHEMBL63399
ChEBI
CHEBI:166850
UNII
7DCT3A73LX
EC Number
209-562-3
Nikkaji
J94.962K

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

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.83
Physical DescriptionOff-white crystalline powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점
155 · 155-158 °C(lit.)
끓는 점
280 °C · >280 °C
밀도
1 · 1,948 g/cm3
굴절률
1.608 · 1.6080 (estimate)
저장 조건
Sealed in dry,Room Temperature
용해도
50 mg/mL, · 메탄올: 용해성50mg/mL, 투명, 무색

화학적 성질

white to light yellow crystal powder. soluble in alcohols and ethers, insoluble in water.Used as organic synthesis reagent.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 54 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Benzoic acid, 3-bromo-

Status: Active Update: 27-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24438

Benzoic acid, 3-bromo-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (98.1%)

안전 데이터

wgk
3
tsca
TSCA listed
HS 번호
29163990
risk_code
36/37/38-37/38-36
hazard_code
Xi
safety_code
26-36-37/39

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 3-bromo-: ACTIVE
응용 분야 · 1건

용도3-Bromobenzoic acid was used as test solute in the determination of acidity constants by capillary zone electrophoresis. It was used as internal standard to study the retention mechanisms of an unmodified and a hydroxylated polystyrene-divinylbenzene polymer by solid-phase extraction. It was also used in synthesis of N-(1,1-dimethyl-2-hydroxyethyl)-3-bromobenzamide.

제조 방법 · 1건

3-Bromobenzoic acid is synthesized from 3-bromotoluene by oxidation of potassium permanganate. Mix m-bromotoluene, potassium hydroxide and water, heat to boiling, slowly add potassium permanganate, and reflux for 4 hours after adding. After acidification by filtration, the crude product was obtained by filtration. Then it is dissolved in ethanol with ammonia water, acidified with hydrochloric acid, filtered and washed with water to obtain 3-bromobenzoic acid.

상·하류 제품 정보

공급사50 곳

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