1-Phenylbut-3-en-1-ol

HCID 220119

기본 정보

CAS: 936-58-3
표준 SMILES: C=CCC(O)c1ccccc1
InChIKey: RGKVZBXSJFAZRE-UHFFFAOYSA-N
분자식: C10H12O
평균 분자량: 148.2 g/mol
단동위원소 질량: 148.088815

개요

1-phenyl-3-buten-1-ol is an aromatic alcohol that is (but-3-en-1-yl)benzene in which one of the benzylic methylene hydrogens has been replaced by a hydroxy group. It is an aromatic alcohol, a secondary alcohol and an olefinic compound.

이름 및 식별자

우선 이름: 1-Phenylbut-3-en-1-ol
IUPAC: 1-phenylbut-3-en-1-ol
영어명: 1-Phenyl-3-buten-1-ol
분자식: C10H12O
분자량: 148.2

이름 및 동의어

1-phenylbut-3-en-1-olRefChem:435678627-521-11-Phenyl-3-buten-1-ol936-58-34-Phenyl-1-buten-4-ol80735-94-01-Phenyl-but-3-en-1-olMFCD00039617NSC2410NSC-2410SCHEMBL96509

이름 더 보기

α-Allylbenzyl alcoholα-Allylbenzenemethanol1-PHENYL-3-BUTENE-1-OLPropafenone Impurity 471-Phenyl-3-buten-1-ol>4-Phenyl-1-buten-4-ol 97%4-Phenyl-1-buten-4-ol,97%

1-Phenyl-3-buten-1-ol #WSK_010Benzenemethanol, .alpha.-2-propenyl-NCGC00161446-01P1329D92112EN300-106199(S)-1-PHENYL-BUT-3-EN-1-OL

데이터베이스 식별자

CAS: 936-58-3
PubChem CID: 220119
DTXSID: DTXSID50873266
ChEBI: CHEBI:131375
UNII: D8Y58EE862
EC Number: 627-521-1
Nikkaji: J80.030I

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 3
무거운 원자 수: 11
형식 전하: 0
복잡도: 114

물리화학적 성질

녹는점: 102 · 102-104 °C
끓는 점: 234 °C · 234 °C (lit.)
밀도: 0.992 g/mL · 0.992 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.53(lit.)
인화점: 217 °F · 217 °F
저장 조건: 2 · 2-8°C, stored under nitrogen
물리적 상태: 액체
산도 계수 (pKa): 14.22 · 14.22±0.20(Predicted)
색상: 무색의
InChI: 1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h2-5,7-8,10-11H,1,6H2
InChIKey: RGKVZBXSJFAZRE-UHFFFAOYSA-N
SMILES: OC(CC=C)c1ccccc1

화학적 성질

clear colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 2
HS 번호: 29062900
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도4-Phenyl-1-buten-4-ol is a building block that can be used in the synthesis of (R)-2,3-Dihydro-2-phenyl-4H-1-benzopyran-4-one (H447850), which is an impurity of Propafenone (P757500), a sodium channel blocker and an antiarrhythmic (class IC) compound.