5-Bromo-3-methylthiophene-2-carboxylic acid

HCID 18176663CAS 38239-45-1

기본 정보

표준 SMILES: Cc1cc(Br)sc1C(=O)O
InChIKey: JFFWMBSFXUTFLN-UHFFFAOYSA-N
분자식: C6H5BrO2S
평균 분자량: 221.07 g/mol
단동위원소 질량: 219.9193625

이름 및 식별자

우선 이름: 5-Bromo-3-methylthiophene-2-carboxylic acid
IUPAC: 5-bromo-3-methylthiophene-2-carboxylic acid
영어명: 5-BROMO-3-METHYLTHIOPHENE-2-CARBOXYLIC ACID
분자식: C6H5BrO2S
분자량: 221.07

이름 및 동의어

5-bromo-3-methylthiophene-2-carboxylic acid38239-45-1DTXSID30592584RefChem:301823DTXCID20543348883-255-85-Bromo-3-methyl-thiophene-2-carboxylic acidMFCD110403522-Thiophenecarboxylic acid, 5-bromo-3-methyl-CS-01536275-bromo-3-methylthiophene-2-carboxylicacidBCP21604

이름 더 보기

5-bromo-3-methyl-2-Thiophenecarboxylic acid5-Bromo-3-methylthiophene-2-carboxylic acid - [B28722]

BB 0262059SCHEMBL364130JFFWMBSFXUTFLN-UHFFFAOYSA-NAKOS015842469FB76303FS-2570SY0323075-BROMO-3-METHYL-2-THIOPHENECARBOX

데이터베이스 식별자

CAS: 38239-45-1
PubChem CID: 18176663
DTXSID: DTXSID30592584
EC Number: 883-255-8

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 65.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 151

물리화학적 성질

끓는 점: 321.1 · 321.1±42.0 °C(Predicted)
밀도: 1.784 · 1.784
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
산도 계수 (pKa): 3.49 · 3.49±0.10(Predicted)
InChI: InChI=1S/C6H5BrO2S/c1-3-2-4(7)10-5(3)6(8)9/h2H,1H3,(H,8,9)
InChIKey: JFFWMBSFXUTFLN-UHFFFAOYSA-N
SMILES: C1(C(O)=O)SC(Br)=CC=1C

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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.