3,4-(Methylenedioxy)phenylacetonitrile

HCID 78178CAS 4439-02-5

기본 정보

표준 SMILES: N#CCc1ccc2c(c1)OCO2
InChIKey: ZQPBOYASBNAXOZ-UHFFFAOYSA-N
분자식: C9H7NO2
평균 분자량: 161.16 g/mol
단동위원소 질량: 161.04767846

이름 및 식별자

우선 이름: 3,4-(Methylenedioxy)phenylacetonitrile
IUPAC: 2-(1,3-benzodioxol-5-yl)acetonitrile
영어명: 3,4-(Methylenedioxy)phenylacetonitrile
분자식: C9H7NO2
분자량: 161.16

이름 및 동의어

4439-02-53,4-(Methylenedioxy)phenylacetonitrile1,3-Benzodioxole-5-acetonitrileDTXSID50196149EINECS 224-655-9AI3-21056RefChem:4857991,3Benzodioxole5acetonitrileDTXCID10118640224-655-93,4-Methylenedioxyphenylacetonitrile2-(Benzo[d][1,3]dioxol-5-yl)acetonitrile

이름 더 보기

PIPERONYL CYANIDEPEPERACETONITRILE1,3-BENZODIOXOLE-5-A1,3-Benzodioxol-5-ylacetonitrile3, 4-Methylenedioxybenzylnitrile

2-(1,3-benzodioxol-5-yl)acetonitrile3,4-Methylenedioxybenzyl Cyanide2-(2H-1,3-benzodioxol-5-yl)acetonitrileMFCD00005835Homopiperonylonitrile443-92-5[3,4-(methylenedioxy)phenyl]acetonitrileHomopiperonylnitrile

데이터베이스 식별자

CAS: 4439-02-5
PubChem CID: 78178
DTXSID: DTXSID50196149
UNII: L55KXL9MTL
EC Number: 224-655-9
Nikkaji: J205.821I

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 42.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 208

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Nitriles

Physical DescriptionFaintly beige powder; [MSDSonline]

물리화학적 성질

녹는점: 43 · 43-45 °C(lit.)
끓는 점: 135 · 135-140°C 5mm
밀도: 1.27 · 1.270±0.06 g/cm3(Predicted)
인화점: 230 °F · >230 °F
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: powder to crystal
색상: 흰색에서 밝은 노란색
수용성: 물에 불용성.
BRN: 7739 · 7739
InChI: InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2
InChIKey: ZQPBOYASBNAXOZ-UHFFFAOYSA-N
SMILES: O1C2=CC=C(CC#N)C=C2OC1
NIST: 3 · 3,4-Methylenedioxyphenylacetonitrile(4439-02-5)

화학적 성질

Pale yellow low melting solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards SummaryMay cause irritation; [MSDSonline] See NITRILES.

Hazard Classes and CategoriesAcute Tox. 4 (98%)

안전 데이터

wgk: 3
ridadr: 3439
HS 번호: 29329990
risk_code: 20/21/22
hazard_code: Xn
safety_code: 36-36/37
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3,4-(Methylenedioxy)phenylacetonitrile was used in synthesis of derrubone. It was used as standard to analyze the seized methamphetamine samples showing unique profiles of stable isotopic compositions by isotope ratio mass spectrometry.

일반 설명3,4-(Methylenedioxy)phenylacetonitrile undergoes hydrolysis catalyzed by nitrilase ZmNIT2 enzyme from maize.