3-브로모-5-하이드록시벤조산

3-Bromo-5-hydroxybenzoic acid

HCID 15735511CAS 140472-69-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1cc(O)cc(Br)c1
InChIKey: WGIBEMRBLBGETQ-UHFFFAOYSA-N
분자식: C7H5BrO3
평균 분자량: 217.02 g/mol
단동위원소 질량: 215.94221

이름 및 식별자

우선 이름: 3-Bromo-5-hydroxybenzoic acid
IUPAC: 3-bromo-5-hydroxybenzoic acid
현지명: 3-브로모-5-하이드록시벤조산
영어명: 3-BROMO-5-HYDROXYBENZOIC ACID
분자식: C7H5BrO3
분자량: 217.02

이름 및 동의어

3-Bromo-5-hydroxybenzoic acid140472-69-1DTXSID10577677RefChem:277584DTXCID70528448628-949-1MFCD06797980Benzoic acid, 3-bromo-5-hydroxy-3-BROMO-5-HYDROXYBENZOICACID3-bromo-5-hydroxy benzoic acid3-bromo-5-hydroxy-benzoic acid5-hydroxy-3-bromo-benzoic acid

이름 더 보기

3-브로모-5-하이드록시벤조산5-Hydroxy-3-bromobenzoic acid3-BroMo-5-hydroxybenzoic acid 97%

CHEMBL2146909BDBM503918153-Bromo-5-hydroxybenzoic acid, 97%AKOS015834264CS-W014828AB29744AS-19422B4740

데이터베이스 식별자

CAS: 140472-69-1
PubChem CID: 15735511
DTXSID: DTXSID10577677
ChEMBL: CHEMBL2146909
EC Number: 628-949-1

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 160

물리화학적 성질

녹는점: 237 · 237-241 °C
끓는 점: 388.1 · 388.1±32.0 °C(Predicted)
밀도: 1.861 · 1.861±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 3.69 · 3.69±0.10(Predicted)
색상: White to Light yellow to Light orange
InChI: InChI=1S/C7H5BrO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,(H,10,11)
InChIKey: WGIBEMRBLBGETQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(O)=CC(Br)=C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (95.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H400 (97.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (95.3%)；Aquatic Acute 1 (97.7%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 2918290090
risk_code: 22-50
hazard_code: Xn,N
safety_code: 61
포장분류: III
위험 등급: 9
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 2건

개요3-Bromo-5-hydroxybenzoic acid is a polyfunctional benzoic acid compound. Its molecular structure contains a hydroxyl group, a carboxyl group and a bromine atom, which are key to the substance’s high chemical reactivity; it can be used in various chemical reaction systems, including substitution, transposition and esterification. Furthermore, it can serve as a pharmaceutical intermediate in the preparation of active substances such as Cbl-b inhibitors.

용도3-Bromo-5-hydroxybenzoic acid is a carboxylic acid derivative and is used in organic synthesis.