3-브로모-2,2-디메틸-1-프로판올

3-Bromo-2,2-dimethyl-1-propanol

HCID 142501CAS 40894-00-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(CO)CBr
InChIKey: KQOQXYPZBYTICM-UHFFFAOYSA-N
분자식: C5H11BrO
평균 분자량: 167.04 g/mol
단동위원소 질량: 165.99932707

이름 및 식별자

우선 이름: 3-Bromo-2,2-dimethyl-1-propanol
IUPAC: 3-bromo-2,2-dimethylpropan-1-ol
현지명: 3-브로모-2,2-디메틸-1-프로판올
영어명: 3-Bromo-2,2-dimethyl-1-propanol
분자식: C5H11BrO
분자량: 167.04

이름 및 동의어

3-Bromo-2,2-dimethyl-1-propanol40894-00-6DTXSID70193897NSC 127921RefChem:93096DTXCID10116388629-425-5KQOQXYPZBYTICM-UHFFFAOYSA-N3-bromo-2,2-dimethylpropan-1-olMFCD000046833-bromo-2,2-dimethyl-propan-1-ol1-Propanol,3-bromo-2,2-dimethyl-

이름 더 보기

3-브로모-2,2-디메틸-1-프로판올1-Propanol, 3-bromo-2,2-dimethyl-3-BroMo-2,2-diMethyl-1-propanol 96%3-BROMO-2,2-DIMETHYL-1-PROPANOL 99+%2,2-DIMETHYL-1-BROMO-3-HYDROXYPROPANEFmoc-menva-oh/3-bromo-2,2-dimethylpropan-1-ol40894-00-6 (1-Propanol,3-bromo-2,2-dimethyl- )

3-bromo-2,2-dimethylpropanol3-bromo-2,2-dimethyl1-propanol3bromo-2,2-dimethyl-1-propanolA825337SY039504CS-0043654D97756EN300-199460

데이터베이스 식별자

CAS: 40894-00-6
PubChem CID: 142501
DTXSID: DTXSID70193897
EC Number: 629-425-5
Nikkaji: J1.074.279J

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 7
형식 전하: 0
복잡도: 52

물리화학적 성질

끓는 점: 184 · 184-187 °C (lit.)
밀도: 1.358 g/mL · 1.358 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.479(lit.)
인화점: 168 °F · 168 °F
저장 조건: Store at room temperature
산도 계수 (pKa): 14.74 · 14.74±0.10(Predicted)
물리적 상태: liquid
InChI: InChI=1S/C5H11BrO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3
InChIKey: KQOQXYPZBYTICM-UHFFFAOYSA-N
SMILES: C(O)C(C)(C)CBr

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2905599890
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도3-Bromo-2,2-dimethyl-1-propanol was used in the synthesis of 3-bromo-2,2-dimethylpropanal by undergoing oxidation with pyridinium chlorochromate, mixed with silica, in dichloromethane.