1-(4-Bromophenyl)ethanol

HCID 95352CAS 5391-88-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(O)c1ccc(Br)cc1
InChIKey: XTDTYSBVMBQIBT-UHFFFAOYSA-N
분자식: C8H9BrO
평균 분자량: 201.06 g/mol
단동위원소 질량: 199.98367701

개요

structure in first source

이름 및 식별자

우선 이름: 1-(4-Bromophenyl)ethanol
IUPAC: 1-(4-bromophenyl)ethanol
영어명: 1-(4-Bromophenyl)ethanol
분자식: C8H9BrO
분자량: 201.06

이름 및 동의어

1-(4-Bromophenyl)ethanol5391-88-84-Bromo-alpha-methylbenzyl alcoholp-BromophenylethanolpBrPE cpd4-bromophenylethanolRefChem:425074226-389-91-(4-bromophenyl)ethan-1-ol4-Bromo-A-methylbenzyl alcoholp-BROMOPHENYLMETHYLCARBINOLMFCD00004514

이름 더 보기

4-BROMOPHENYL METHYL CARBINOLAURORA KA-69874-Bromo-α1-(4-BROMOPHENYL)ETHANOL1-(4-Bromophenyl)ethanol-95%1-(4-BROMOPHENYL)ETHYL ALCOHOL4-bromo-à-methylbenzyl alcohol

4-BromophenylmethylcarbinolBenzenemethanol, 4-bromo-alpha-methyl-Benzenemethanol, 4-bromo-.alpha.-methyl-F2189-0065Benzyl alcohol, p-bromo-.alpha.-methyl-1-(p-bromophenyl)ethanolNSC3223p-Bromo-alpha-methylbenzyl alcohol

데이터베이스 식별자

CAS: 5391-88-8
PubChem CID: 95352
DTXSID: DTXSID301034356
EC Number: 226-389-9
Nikkaji: J217.943A

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 97.4

물리화학적 성질

녹는점: 36 · 36-38 °C(lit.)
끓는 점: 119 · 119-121 °C7 mm Hg(lit.)
밀도: 1.46 g/mL · 1.46 g/mL at 25 °C(lit.)
굴절률: 1.568 · 1.5680
인화점: 146 °F · 146 °F
저장 조건: Store at room temperature
물리적 상태: 결정성 분말
산도 계수 (pKa): 14.22 · 14.22±0.20(Predicted)
Specific Gravity: 1.46 · 1.460
색상: 흰색에서 밝은 갈색까지
BRN: 2042029 · 2042029
InChI: 1S/C8H9BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3
InChIKey: XTDTYSBVMBQIBT-UHFFFAOYSA-N
SMILES: CC(O)c1ccc(Br)cc1
NIST: 4 · Benzenemethanol, 4-bromo-«alpha»-methyl-(5391-88-8)

화학적 성질

white to light brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (89.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (89.8%)

안전 데이터

wgk: 3
HS 번호: 29062900
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-Bromo-α-methylbenzyl alcohol was used in the synthesis of 3-(4-(1-(tert-butyl)dimethylsilyloxy)ethyl)phenyl)-3-(trifluoromethyl)-3H-diazirine and (1-(4-bromophenyl)ethoxy)(tert-butyl)dimethylsilane.