3-아미노-5-브로모-티오펜-2-카르복실산메틸에스테르

Methyl 3-amino-5-bromothiophene-2-carboxylate

HCID 20158931

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 107818-55-3
표준 SMILES: COC(=O)c1sc(Br)cc1N
InChIKey: RZYLOBBUEWSONL-UHFFFAOYSA-N
분자식: C6H6BrNO2S
평균 분자량: 236.09 g/mol
단동위원소 질량: 234.93026153

이름 및 식별자

우선 이름: Methyl 3-amino-5-bromothiophene-2-carboxylate
IUPAC: methyl 3-amino-5-bromothiophene-2-carboxylate
현지명: 3-아미노-5-브로모-티오펜-2-카르복실산메틸에스테르
영어명: 3-Amino-5-bromo-thiophene-2-carboxylic acid methyl ester
분자식: C6H6BrNO2S
분자량: 236.09

이름 및 동의어

methyl 3-amino-5-bromothiophene-2-carboxylate107818-55-3DTXSID50603126RefChem:354847DTXCID40553883821-759-13-Amino-5-bromo-thiophene-2-carboxylic acid methyl esterMFCD120312655-Bromo-3-aminothiophene-2-carboxylic acid methyl estermethyl3-amino-5-bromothiophene-2-carboxylateMethyl 3-amino-5-bromo-thiophene-2-carboxylate3-Amino-5-bromo-thiophene-

이름 더 보기

3-아미노-5-브로모-티오펜-2-카르복실산메틸에스테르Methyl 3-amino-5-bromo-2-thiophenecarboxylate3-Amino-5-bromo-thiophene-2-carboxylic acid methyl este3-Amino-5-bromo-2-thiophenecarboxylic acid methyl ester2-Thiophenecarboxylic acid, 3-amino-5-bromo-, methyl ester3-Amino-5-bromo-thiophene-2-carboxylic acid methyl ester ISO 9001：2015 REACH

SCHEMBL102283RZYLOBBUEWSONL-UHFFFAOYSA-NAKOS015919440PB33047BS-11738SY057582DB-024647CS-0041704

데이터베이스 식별자

CAS: 107818-55-3
PubChem CID: 20158931
DTXSID: DTXSID50603126
EC Number: 821-759-1

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 80.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 167

물리화학적 성질

끓는 점: 345.5 · 345.5±37.0 °C(Predicted)
밀도: 1.745 · 1.745±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
산도 계수 (pKa): 1 · 1.00±0.10(Predicted)
InChI: InChI=1S/C6H6BrNO2S/c1-10-6(9)5-3(8)2-4(7)11-5/h2H,8H2,1H3
InChIKey: RZYLOBBUEWSONL-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)SC(Br)=CC=1N

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.