기본 정보
- CAS
1197-19-9- 표준 SMILES
CN(C)c1ccc(C#N)cc1- InChIKey
JYMNQRQQBJIMCV-UHFFFAOYSA-N- 분자식
- C9H10N2
- 평균 분자량
- 146.19 g/mol
- 단동위원소 질량
- 146.08439832
이름 및 식별자
- 우선 이름
- 4-(Dimethylamino)benzonitrile
- IUPAC
- 4-(dimethylamino)benzonitrile
- 영어명
- 4-(Dimethylamino)benzonitrile
- 분자식
- C9H10N2
- 분자량
- 146.19
이름 및 동의어
4-(Dimethylamino)benzonitrile1197-19-9Benzonitrile, 4-(dimethylamino)-4-Cyano-N,N-dimethylanilineN,N-Dimethyl-p-cyanoanilineN,N-Dimethyl-4-cyanoanilinep-Cyano-N,N-dimethylanilineBenzonitrile, p-(dimethylamino)-4-(Dimethylamino)benzenecarbonitrilePara(dimethylamino)benzonitrile8391XON0MFNSC-409122
이름 더 보기
AKOS B004059aminobenzonitriLTIMTEC-BB SBB008018LABOTEST-BB LT00233151P-(DIMETHYLAMINO)BENZONITRILE
DTXSID40732554-cyanodimethylanilineRefChem:98647para-cyano-N,N-dimethylanilineDTXCID8033514214-819-84-Dimethylaminobenzonitrilep-Dimethylaminobenzonitrile
데이터베이스 식별자
- CAS
1197-19-9- PubChem CID
- 70967
- DTXSID
DTXSID4073255- UNII
- 8391XON0MF
- EC Number
- 214-819-8
- Nikkaji
- J80.082A
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 27 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 158
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.2
Vapor Pressure0.02 [mmHg]
Physical DescriptionYellow crystalline powder; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 72 · 72-75 °C(lit.)
- 끓는 점
- 318 °C · 318 °C(lit.)
- 밀도
- 1.3346 · 1.3346 (rough estimate)
- 굴절률
- 1.56 · 1.5600 (estimate)
- 인화점
- 317 · 317-319°C
- 저장 조건
- 2 · 2-8°C, protect from light
- 용해도
- 메탄올에 용해됨
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 1.61 · 1.61±0.12(Predicted)
- 색상
- 연한 갈색
- BRN
- 971606 · 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
- 4 · Benzonitrile, 4-(dimethylamino)- (1197-19-9)
화학적 성질
light brown crystalline powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (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 정보
Hazards SummaryA skin and strong eye irritant; Harmful by ingestion and skin absorption; Toxic by inhalation; [Alfa Aesar MSDS] See 2-Amino-5-nitrobenzonitrile and 4-Aminobenzonitrile.
Hazard Classes and CategoriesAcute Tox. 4 (97.7%)
안전 데이터
- wgk
- 2
- ridadr
- 3276
- HS 번호
- 29269090
- risk_code
- 22-36/37/38-43
- hazard_code
- Xn,Xi
- safety_code
- 26-36/37-36
- 포장분류
- III
- 위험 등급
- 6.1
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도4-(Dimethylamino)benzonitrile is used in predicting the carcinogenicity of aromatic amine derivative in UK EMS collaborative study.
일반 설명4-(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.
상·하류 제품 정보
상류 원료
하류 제품
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