CAS 884494-71-7 Methyl 2-bromo-6-methylpyridine-4-carboxylate (HCID 40425123)

기본 정보

CAS: 884494-71-7
표준 SMILES: COC(=O)c1cc(C)nc(Br)c1
InChIKey: HTGDXQVCBISJRX-UHFFFAOYSA-N
분자식: C8H8BrNO2
평균 분자량: 230.06 g/mol
단동위원소 질량: 228.97384

이름 및 식별자

우선 이름: Methyl 2-bromo-6-methylpyridine-4-carboxylate
IUPAC: methyl 2-bromo-6-methylpyridine-4-carboxylate
현지명: 메틸2-브로모-6-메틸이소니코티네이트
영어명: METHYL 2-BROMO-6-METHYLISONICOTINATE
분자식: C8H8BrNO2
분자량: 230.06

이름 및 동의어

884494-71-7methyl 2-bromo-6-methylpyridine-4-carboxylateDTXSID60654169RefChem:814233DTXCID30604919675-893-9Methyl 2-Bromo-6-methylisonicotinateMFCD041125652-bromo-6-methyl-isonicotinic acid methyl esterSCHEMBL568182methyl 2-bromo-6-methyl-pyridine-4-carboxylate6-bromo-2-picoline-4-carboxylic acid methyl ester

이름 더 보기

메틸2-브로모-6-메틸이소니코티네이트4-Pyridinecarboxylic acid, 2-bromo-6-methyl-, methyl ester

HTGDXQVCBISJRX-UHFFFAOYSA-N6-bromo-2-methylpyridinecarboxylicJKB49471AKOS015891901AC-9316SB21794DS-15141SY097399

데이터베이스 식별자

CAS: 884494-71-7
PubChem CID: 40425123
DTXSID: DTXSID60654169
EC Number: 675-893-9

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 39.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 174

물리화학적 성질

끓는 점: 282 ℃ · 282℃
밀도: 1.503 · 1.503
인화점: 124 ℃ · 124℃
저장 조건: Store at room temperature
산도 계수 (pKa): -0.62 · -0.62±0.10(Predicted)
InChI: InChI=1S/C8H8BrNO2/c1-5-3-6(8(11)12-2)4-7(9)10-5/h3-4H,1-2H3
InChIKey: HTGDXQVCBISJRX-UHFFFAOYSA-N
SMILES: C1(Br)=NC(C)=CC(C(OC)=O)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.