3-하이드록시-3-페닐-프로피오니트릴

3-Hydroxy-3-phenylpropanenitrile

HCID 86524

기본 정보

CAS: 17190-29-3
표준 SMILES: N#CCC(O)c1ccccc1
InChIKey: HILDHWAXSORHRZ-UHFFFAOYSA-N
분자식: C9H9NO
평균 분자량: 147.17 g/mol
단동위원소 질량: 147.06841391

개요

3-hydroxy-3-phenylpropionitrile is a nitrile that is 3-phenylpropionitrile in which one of the methylene hydrogens at position 3 is replaced by a hydroxy group. It is a nitrile, a member of benzyl alcohols and a secondary alcohol. It is functionally related to a 3-phenylpropionitrile.

이름 및 식별자

우선 이름: 3-Hydroxy-3-phenylpropanenitrile
IUPAC: 3-hydroxy-3-phenylpropanenitrile
현지명: 3-하이드록시-3-페닐-프로피오니트릴
영어명: 3-Hydroxy-3-phenyl-propionitrile
분자식: C9H9NO
분자량: 147.17

이름 및 동의어

3-Hydroxy-3-phenylpropanenitrileDTXSID90938065RefChem:1067954DTXCID90136661217190-29-33-hydroxy-3-phenyl-propionitrile3-Phenyl-3-hydroxypropanenitrile3-Hydroxy-3-phenylpropionitrileHydracrylonitrile, 3-phenyl-MFCD00544189beta-Hydroxybenzenepropanenitrile3-hydroxy-3-phenyl-propanenitrile

이름 더 보기

3-하이드록시-3-페닐-프로피오니트릴β-HydroxybenzenepropanenitrilePhenylacetaldehyde cyanohydrinβ-Hydroxybenzenepropiononitrile3-Phenyl-2-hydroxypropiononitrile2-Hydroxy-3-phenylpropiononitrile

beta-Hydroxybenzenepropiononitrile3-Hydroxy-3-phenylpropiononitrile3-Phenyl-3-hydroxypropiononitrileBenzenepropanenitrile, .beta.-hydroxy-3-Phenyl-hydracrylonitrileSCHEMBL1546683CHEMBL3546293SCHEMBL11565191

데이터베이스 식별자

CAS: 17190-29-3
PubChem CID: 86524
DTXSID: DTXSID90938065
ChEMBL: CHEMBL3546293
ChEBI: CHEBI:189864
Nikkaji: J130.910B

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 44 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 152

물리화학적 성질

끓는 점: 306 · 306-307 °C (lit.)
밀도: 1.112 g/mL · 1.112 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.5420(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 클로로포름, 디클로로메탄, 에틸 아세테이트에 용해됨
산도 계수 (pKa): 13 · 13.00±0.20(Predicted)
물리적 상태: 액체
색상: 무색
InChI: 1S/C9H9NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6H2
InChIKey: HILDHWAXSORHRZ-UHFFFAOYSA-N
SMILES: OC(CC#N)c1ccccc1

화학적 성질

Orange Oil

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 2926907090
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야

용도3-Phenyl-3-hydroxypropanenitrile (cas# 17190-29-3) is a compound useful in organic synthesis.

일반 설명3-Hydroxy-3-phenylpropionitrile, a β-hydroxynitrile, is an aryl substituted α-aminophenylaceronitrile. It can be obtained by reacting lithioacetonitrile with benzaldehyde via asymmetric 1,2-addition reaction.