Methyl 3-amino-4-bromobenzoate

HCID 3928639CAS 46064-79-3

기본 정보

표준 SMILES: COC(=O)c1ccc(Br)c(N)c1
InChIKey: GPMSTDWXXKAKCT-UHFFFAOYSA-N
분자식: C8H8BrNO2
평균 분자량: 230.06 g/mol
단동위원소 질량: 228.9738406

이름 및 식별자

우선 이름: Methyl 3-amino-4-bromobenzoate
IUPAC: methyl 3-amino-4-bromobenzoate
영어명: Methyl 3-amino-4-bromobenzoate
분자식: C8H8BrNO2
분자량: 230.06

이름 및 동의어

methyl 3-amino-4-bromobenzoate46064-79-3DTXSID40398019RefChem:354819DTXCID00348878674-909-1MFCD00553090benzoic acid, 3-amino-4-bromo-, methyl ester3-Amino-4-bromobenzoic acid methyl ester3-amino-4-bromo-benzoic acid methyl ester3-Amino-4-bromobenzoic acid methylestermethyl3-amino-4-bromobenzoate

이름 더 보기

3-Amino-4-bromo-benzoic acid meMethyl 3-Amino-4-bromobenzoate 98%Benzoicacid, 3-aMino-4-broMo-, Methyl esterbenzoic acid,3-amino-4-bromo-,methyl ester,methyl3-amino-4-bromobenzoate,Methyl 3-Amino-4-bromobenzoate,2-bromo-5-methoxycarbonylaniline,3-

methyl-3-amino-4-bromobenzoateSCHEMBL3926294GPMSTDWXXKAKCT-UHFFFAOYSA-NBBL035891CL8545STL495502AKOS005255384AC-4795

데이터베이스 식별자

CAS: 46064-79-3
PubChem CID: 3928639
DTXSID: DTXSID40398019
EC Number: 674-909-1

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 52.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 174

물리화학적 성질

녹는점: 118 · 118-120°C
끓는 점: 337 · 337.0±22.0 °C(Predicted)
밀도: 1.578 · 1.578±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
산도 계수 (pKa): 1.39 · 1.39±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.