4-(Dimethylamino)benzonitrile

AKOS B004059 · aminobenzonitriL · TIMTEC-BB SBB008018 · 4-CYANODIMETHYLANILINE · LABOTEST-BB LT00233151 · N,N-Dimethyl-p-cyanoaniline · N,N-Dimethyl-4-cyanoaniline · p-Cyano-N,N-dimethylaniline

https://huagongshe.com/ko/chemical/70967

식별자 및 물리적 특성

CAS No.	1197-19-9
분자식	C9H10N2
평균 분자량	146.19 g/mol
단동위원소 질량	146.08439832 g/mol
SMILES	CN(C)c1ccc(C#N)cc1
InChIKey	JYMNQRQQBJIMCV-UHFFFAOYSA-N
PubChem CID	70967
EC No.	214-819-8
DTXSID	DTXSID4073255

화학 및 물리적 성질

XLogP	2.2
극성 표면적	27
수소 결합 공여자 수	0
수소 결합 수용자 수	2
회전 가능 결합 수	1
무거운 원자 수	11
형식 전하	0
복잡도	158
물질 분류	Nitrogen Compounds -> Nitriles
SpringerMaterials Properties	13C nuclear magnetic resonance spectrum
LogP(분배 계수)	2.2
증기압	0.02 [mmHg]
Physical Description	Yellow crystalline powder[Alfa Aesar MSDS]
녹는점	72-75 °C(lit.)
끓는 점	318 °C(lit.)
밀도	1.3346 (rough estimate)
굴절률	1.5600 (estimate)
인화점	317-319°C
저장 조건	2-8°C, protect from light
용해도	메탄올에 용해됨
물리적 상태	결정성 분말
pKa(산도 계수)	1.61±0.12(Predicted)
색상	연한 갈색
BRN	971606
InChI	InChI=1S/C9H10N2/c1-11(2)9-5-3-8(7-10)4-6-9/h3-6H,1-2H3
InChIKey	JYMNQRQQBJIMCV-UHFFFAOYSA-N
SMILES	C(#N)C1=CC=C(N(C)C)C=C1
EPA	Benzonitrile, 4-(dimethylamino)- (1197-19-9)

화학적 성질

light brown crystalline powder

안전 및 규제

GHS 분류	WarningH302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 요약	A skin and strong eye irritantHarmful by ingestion and skin absorptionToxic by inhalation[Alfa Aesar MSDS] See 2-Amino-5-nitrobenzonitrile and 4-Aminobenzonitrile.
Hazard Classes and Categories	Acute Tox. 4 (97.7%)
수질 위해 등급(WGK)	2
운송 번호(UN)	3276
관세 코드	29269090
위험 문구(R)	22-36/37/38-43
위험 표시	Xn,Xi
안전 문구(S)	26-36/37-36
포장분류	III
위험 등급	6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
저장 분류	11 - Combustible Solids

용도

4-(Dimethylamino)benzonitrile is used in predicting the carcinogenicity of aromatic amine derivative in UK EMS collaborative study.

일반 설명

4-(Dimethylamino)benzonitrile is extensively used in photophysical studies due to its ability to undergo intramolecular charge transfer (ICT) from the dimethylamino moiety to the cyanophenyl moiety on photo-excitation leading to the appearance of dual fluorescence.