dl-a-브로모이소카프로산

2-Bromo-4-methylpentanoic acid

HCID 142681

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 42990-24-9
표준 SMILES: CC(C)CC(Br)C(=O)O
InChIKey: NNFDHJQLIFECSR-UHFFFAOYSA-N
분자식: C6H11BrO2
평균 분자량: 195.05 g/mol
단동위원소 질량: 193.99424169

이름 및 식별자

우선 이름: 2-Bromo-4-methylpentanoic acid
IUPAC: 2-bromo-4-methylpentanoic acid
현지명: dl-a-브로모이소카프로산
영어명: dl-a-bromoisocaproicacid
분자식: C6H11BrO2
분자량: 195.05

이름 및 동의어

2-bromo-4-methylpentanoic acid42990-24-9DTXSID30964308RefChem:466602DTXCID801392010836-595-649628-52-62-bromo-4-methyl-pentanoic acidMFCD00039606Pentanoic acid, 2-bromo-4-methyl-Valeric acid, 2-bromo-4-methyl-,Bromisocapronsaure

이름 더 보기

dl-a-브로모이소카프로산2-bromine-4-methylpentanoic acid2-Bromo-4-methylvaleric acid (rac)(4-Bromo-3-fluoro-phenyl)-acetic acid ethyl ester

2-bromo-4-methylpentanoicacid(2S)-2-bromo-4-methyl-pentanoic acid(2R)-2-Bromo-4-methylpentanoic acid; (R)-2-Bromo-4-methylpentanoic acid; D-alpha-Bromo-gamma-methylvaleric acid; D-alpha-Bromoisocaproic acid2-bromoisocaproic acidalpha-bromoisocaproic acid(R)-2-Bromo-4-methylpSCHEMBL4898042-bromo-4-methyl-valeric acid

데이터베이스 식별자

CAS: 42990-24-9、49628-52-6
PubChem CID: 142681
DTXSID: DTXSID30964308
EC Number: 836-595-6

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 9
형식 전하: 0
복잡도: 101

물리화학적 성질

끓는 점: 241 ℃ · 241℃
밀도: 1.432 · 1.432
인화점: 99 ℃ · 99℃
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 2.98 · 2.98±0.21(Predicted)
InChI: InChI=1S/C6H11BrO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)
InChIKey: NNFDHJQLIFECSR-UHFFFAOYSA-N
SMILES: C(O)(=O)C(Br)CC(C)C

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, 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.