4-하이드록시-3-메톡시사이페닐락톤

4-Hydroxy-3-methoxyphenylacetonitrile

HCID 78220CAS 4468-59-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cc(CC#N)ccc1O
InChIKey: SDVYWMWQCJEYTC-UHFFFAOYSA-N
분자식: C9H9NO2
평균 분자량: 163.17 g/mol
단동위원소 질량: 163.06332853

이름 및 식별자

우선 이름: 4-Hydroxy-3-methoxyphenylacetonitrile
IUPAC: 2-(4-hydroxy-3-methoxyphenyl)acetonitrile
현지명: 4-하이드록시-3-메톡시사이페닐락톤
영어명: 4-Hydroxy-3-methoxyphenylacetonitrile
분자식: C9H9NO2
분자량: 163.17

이름 및 동의어

4468-59-14-Hydroxy-3-methoxyphenylacetonitrile2-(4-hydroxy-3-methoxyphenyl)acetonitrile(4-hydroxy-3-methoxyphenyl)acetonitrileHomovanillonitrileBenzeneacetonitrile, 4-hydroxy-3-methoxy-EINECS 224-739-5KBJ5T7NP94SDVYWMWQCJEYTC-UHFFFAOYSA-DTXSID001962752-METHOXY-4-(CYANOMETHYL)PHENOLRefChem:523833

이름 더 보기

4-하이드록시-3-메톡시사이페닐락톤4-Hydroxy-3-methoxybenzeneacetonitrile4-HYDROXY-3-METHOXYPHENYLACETONITRILE, 9 9%2-(4-hydroxy-3-methoxy-phenyl)ethanenitrileCarbimazole Impurity 1 (Carbimazole EP Impurity A)

DTXCID10118766224-739-5InChI=1/C9H9NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4H2,1H3MFCD00001920Dopamine Impurity 554-Hydroxy-3-methoxybenzyl cyanide3-Methoxy-4-hydroxybenzeneacetonitrile(4-hydroxy-3-methoxy-phenyl)-acetonitrile

데이터베이스 식별자

CAS: 4468-59-1
PubChem CID: 78220
DTXSID: DTXSID00196275
UNII: KBJ5T7NP94
EC Number: 224-739-5
Nikkaji: J205.850B

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 53.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 184

물리화학적 성질

녹는점: 56 · 56-57 °C (lit.)
끓는 점: 135 · 135-145 °C/2 mmHg (lit.)
밀도: 1.2021 · 1.2021 (rough estimate)
굴절률: 1.527 · 1.5270 (estimate)
산도 계수 (pKa): 9.69 · 9.69±0.18(Predicted)
물리적 상태: 가루
색상: 회백색
InChI: 1S/C9H9NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4H2,1H3
InChIKey: SDVYWMWQCJEYTC-UHFFFAOYSA-N
SMILES: COc1cc(CC#N)ccc1O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
ridadr: UN3439
HS 번호: 2926907090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39
위험 등급: IRRITANT-HARMFUL
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids