Butanoic acid, 4-bromo-2,2-dimethyl-, methyl ester

HCID 14928877CAS 4833-99-2

기본 정보

표준 SMILES: COC(=O)C(C)(C)CCBr
InChIKey: LSEMRAPWMAYTFA-UHFFFAOYSA-N
분자식: C7H13BrO2
평균 분자량: 209.08 g/mol
단동위원소 질량: 208.00989

이름 및 식별자

우선 이름: Butanoic acid, 4-bromo-2,2-dimethyl-, methyl ester
IUPAC: methyl 4-bromo-2,2-dimethylbutanoate
영어명: Methyl 4-bromo-2,2-dimethylbutanoate
분자식: C7H13BrO2
분자량: 209.08

이름 및 동의어

Methyl 4-bromo-2,2-dimethylbutanoate4833-99-2Butanoic acid, 4-bromo-2,2-dimethyl-, methyl esterDTXSID101228785RefChem:571549DTXCID001660021823-093-7Methyl 4-bromo-2,2-dimethyl-butanoateMFCD204839894-Bromo-2,2-dimethyl-butyric acid methyl esterSCHEMBL1661232LSEMRAPWMAYTFA-UHFFFAOYSA-N

이름 더 보기

methyl 4-bromo-2,2dimethylbutyratemethyl 4-bromo-2,2-dimethylbutyrateMethyl4-bromo-2,2-dimethylbutanoateAKOS017343508AT23329FM176921SY139078DB-125250

데이터베이스 식별자

CAS: 4833-99-2
PubChem CID: 14928877
DTXSID: DTXSID101228785
EC Number: 823-093-7

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 10
형식 전하: 0
복잡도: 121

물리화학적 성질

끓는 점: 79 · 79-81 °C(Press: 9 Torr)
밀도: 1.3 · 1.300±0.06 g/cm3(Predicted)
저장 조건: Store at room temperature

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.