2-Oxocyclohexanepropiononitrile

HCID 96223CAS 4594-78-9

기본 정보

표준 SMILES: N#CCCC1CCCCC1=O
InChIKey: SPTVCXKSSRBTMN-UHFFFAOYSA-N
분자식: C9H13NO
평균 분자량: 151.21 g/mol
단동위원소 질량: 151.09971404

이름 및 식별자

우선 이름: 2-Oxocyclohexanepropiononitrile
IUPAC: 3-(2-oxocyclohexyl)propanenitrile
영어명: 2-(BETA-CYANOETHYL)CYCLOHEXANONE
분자식: C9H13NO
분자량: 151.21

이름 및 동의어

Cyclohexanepropanenitrile, 2-oxo-2-OxocyclohexanepropiononitrileEINECS 224-991-6AI3-33245NSC 60268NSC 119497RefChem:477785224-991-63-(2-Oxocyclohexyl)propanenitrile4594-78-92-(2-Cyanoethyl)cyclohexanone2-(2-Cyanethyl)cyclohexanone

이름 더 보기

TIMTEC-BB SBB0058532-(β-cyanoethyl)cyclohexanone3-(2-Oxocyclohexyl)Propanenitr2-Oxocyclohexanepropanenitrile.2-OXOCYCLOHEXANE-2-PROPIONITRILE

2-OxocyclohexanepropionitrileMFCD000137972-Oxo-1-cyclohexanepropionitrileCyclohexanepropionitrile, 2-oxo-2-(.beta.-Cyanoethyl)cyclohexanone2-(beta-Cyanoethyl)cyclohexanone2-(b-CYANOETHYL)CYCLOHEXANONE2-Oxocyclohexanepropanenitrile

데이터베이스 식별자

CAS: 4594-78-9
PubChem CID: 96223
DTXSID: DTXSID301306751
EC Number: 224-991-6
Nikkaji: J23.552K

물성

구조 계산 물성

XLogP: 1
극성 표면적: 40.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 189

물리화학적 성질

녹는점: 61 · 61-62 °C
끓는 점: 138 · 138-142 °C (10 mmHg)
밀도: 1.024 g/mL · 1.024 g/mL at 20 °C(lit.)
굴절률: 20 · n20/D 1.474
인화점: 113 ℃ · 113℃
저장 조건: 2 · 2-8°C
InChI: 1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8H,1-6H2
InChIKey: SPTVCXKSSRBTMN-UHFFFAOYSA-N
SMILES: O=C1CCCCC1CCC#N

화학적 성질

clear yellow to brown liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (90.7%): 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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (90.7%)

안전 데이터

wgk: 3
ridadr: UN3276
HS 번호: 29269090
risk_code: 20/21/22
hazard_code: Xn
safety_code: 36
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도2-(2-Cyanethyl)cyclohexanone may be used in the synthesis of 4-keto-nona-1,9-dioic acid by reacting with hydrogen peroxide.

일반 설명2-(2-Cyanethyl)cyclohexanone, also known as 3-(2-oxocyclohexyl)propionitrile, is an α-substituted cyclohexanone. It reacts with BrF3(bromine trifluoride) to form the corresponding oxadecaline.