CAS 131803-48-0 6-Bromomethyl-nicotinic acid methyl ester (HCID 12752237)

기본 정보

CAS: 131803-48-0
표준 SMILES: COC(=O)c1ccc(CBr)nc1
InChIKey: IRQSKJQDKUAART-UHFFFAOYSA-N
분자식: C8H8BrNO2
평균 분자량: 230.06 g/mol
단동위원소 질량: 228.9738406

이름 및 식별자

우선 이름: 6-Bromomethyl-nicotinic acid methyl ester
IUPAC: methyl 6-(bromomethyl)pyridine-3-carboxylate
현지명: 메틸6-(브로모메틸)니코티네이트
영어명: methyl 6-(bromomethyl)nicotinate
분자식: C8H8BrNO2
분자량: 230.06

이름 및 동의어

6-BROMOMETHYL-NICOTINIC ACID METHYL ESTERRefChem:541257692-264-4methyl 6-(bromomethyl)nicotinate131803-48-0methyl 6-(bromomethyl)pyridine-3-carboxylate3-Pyridinecarboxylic acid, 6-(bromomethyl)-, methyl ester6-Bromomethylnicotinic acid methyl estermethyl 6-bromomethylnicotinateMFCD10566280methyl6-(bromomethyl)nicotinate283173-39-7

이름 더 보기

메틸6-(브로모메틸)니코티네이트Methyl 6-bromomethylpyridin-3-carboxylate3-Pyridinecarboxylic acid, 6-(broMoMethyl)-6-Bromomethylpyridin-3-carboxylic acid methyl ester

Methyl 2-(bromomethyl)pyridine-5-carboxylateSCHEMBL4801266-(bromomethyl)-3-pyridinecarboxylic acid methyl esterDTXSID10927355IRQSKJQDKUAART-UHFFFAOYSA-Nmethyl-6-(bromomethyl)-nicotinateALBB-027194SBB097527

데이터베이스 식별자

CAS: 131803-48-0
PubChem CID: 12752237
DTXSID: DTXSID10927355
EC Number: 692-264-4

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 39.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 163

물리화학적 성질

끓는 점: 284.9 · 284.9±30.0℃ (760 Torr)
밀도: 1.533 · 1.533±0.06 g/cm3 (20 ºC 760 Torr)
인화점: 126.1 · 126.1±24.6℃
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 1.4 · 1.40±0.22(Predicted)
물리적 상태: 고체
색상: 오프 화이트
InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)6-2-3-7(4-9)10-5-6/h2-3,5H,4H2,1H3
InChIKey: IRQSKJQDKUAART-UHFFFAOYSA-N
SMILES: C1=NC(CBr)=CC=C1C(OC)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302+H312+H332 (66.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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.