메틸3-브로모-4-하이드록시벤조아

Methyl 3-bromo-4-hydroxybenzoate

HCID 4778958

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 29415-97-2
표준 SMILES: COC(=O)c1ccc(O)c(Br)c1
InChIKey: RKUNSPWAQIUGEZ-UHFFFAOYSA-N
분자식: C8H7BrO3
평균 분자량: 231.04 g/mol
단동위원소 질량: 229.95785618

이름 및 식별자

우선 이름: Methyl 3-bromo-4-hydroxybenzoate
IUPAC: methyl 3-bromo-4-hydroxybenzoate
현지명: 메틸3-브로모-4-하이드록시벤조아
영어명: Methyl 3-bromo-4-hydroxybenzoate
분자식: C8H7BrO3
분자량: 231.04

이름 및 동의어

METHYL 3-BROMO-4-HYDROXYBENZOATE29415-97-2DTXSID20406525RefChem:354895DTXCID30357377681-681-7Benzoic acid, 3-bromo-4-hydroxy-, methyl esterC8H7BrO3MFCD06203850methyl3-bromo-4-hydroxybenzoatemethyl 3-bromo-4-hydroxy-benzoatemethyl-3-bromo-4-hydroxybenzoate

이름 더 보기

메틸3-브로모-4-하이드록시벤조아EOS-61539Methyl 3-bromoMethyl 3-bromo-4-hydroxybMethyl 3-bromo-4-hydroxybenzoaMethyl3-bromo-4-hydroxybenzoate,98%Methyl 3-bromo-4-hydroxybenzoayl)carbaMate

3-bromo-4-hydroxybenzoic acid methyl esterSCHEMBL382159SCHEMBL295508172-bromo-4-methoxycarbonyl phenolMethyl 4-hydroxy-3-bromobenzoateMethyl 3-bromo-4- hydroxybenzoateBBL023237ICCB1_000055

데이터베이스 식별자

CAS: 29415-97-2
PubChem CID: 4778958
DTXSID: DTXSID20406525
EC Number: 681-681-7
Nikkaji: J876.374G

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 172

물리화학적 성질

녹는점: 108 · 108-110℃
끓는 점: 283.1 · 283.1±20.0 °C(Predicted)
밀도: 1.627 · 1.627±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
산도 계수 (pKa): 6.82 · 6.82±0.18(Predicted)
물리적 상태: 고체
색상: 하얀색
InChI: InChI=1S/C8H7BrO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
InChIKey: RKUNSPWAQIUGEZ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(O)C(Br)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (16.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (16.7%)

안전 데이터

wgk: WGK 3
ridadr: UN2811
HS 번호: 2918290090
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 1건

용도A reactant used in the preparation of selective inhibitors. In unsymmetrical Ullman reaction between methyl 5bromovanillate (II) and methyl 3-bromo-4-hydroxybenzoate (III) yielded all the three possible dicarbomethoxy-dibenzo-pdioxms which were separated by repeated chromatography over silica gel. A phosphorus- and bromine-containing bifunctional monomer has been prepared from bis(chloromethyl)methylphosphine oxide and the sodium salt of methyl 3-bromo-4-hydroxybenzoate.