3-(Butylphenylamino)propanenitrile

HCID 112757

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Basic information

CAS: 61852-40-2
Standard SMILES: CCCCN(CCC#N)c1ccccc1
InChIKey: KMGZOJSHGRNXOC-UHFFFAOYSA-N
Molecular formula: C13H18N2
Average molar mass: 202.3 g/mol
Monoisotopic mass: 202.14699858

Names & identifiers

Preferred name: 3-(Butylphenylamino)propanenitrile
IUPAC: 3-(N-butylanilino)propanenitrile
English name: 3-(Butylphenylamino)propiononitrile
Molecular formula: C13H18N2
Molecular weight: 202.3

Names & synonyms

61852-40-23-(Butylphenylamino)propiononitrilePropanenitrile, 3-(butylphenylamino)-FD7XA8E2QKN-Butyl-N-(2-cyanoethyl)aniline3-(Butylphenylamino)propanenitrileEINECS 263-275-8DTXSID8069513N-BUTYL-N-(.BETA.-CYANOETHYL)ANILINERefChem:494515DTXCID3043154N-BUTYL-N-(BETA-CYANOETHYL)ANILINE

Show more names

3-(Butylphenylamino)N-BUTYL-N-CYANOANILINEcyanoethylbutylanilineN-cyanoethyl-N-butylanilineN-BUTYL-N-CYANOETHYL ANILINEN-N-BUTYL-N-CYANOETHYLANILINEN-Butyl-N-(2-cyanoethyl)-aniline3-(N-BUTYLANILINO)-PROPIONITRILE

263-275-83-(Butyl(phenyl)amino)propanenitrile3-(N-butylanilino)propanenitrile3-[butyl(phenyl)amino]propanenitrileN-(2-Cyanoethyl)-N-butylanilineMFCD00019863N-(2-Cyanoethyl)-N-N-butylanilineUNII-FD7XA8E2QK

Database identifiers

CAS: 61852-40-2
PubChem CID: 112757
DTXSID: DTXSID8069513
UNII: FD7XA8E2QK
EC Number: 263-275-8
Nikkaji: J150.200J

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 27 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 15
Formal charge: 0
Complexity: 198

Physicochemical properties

Boiling point: 148 °C · 148 °C / 0.7mmHg
Density: 0.99 · 0.99
pka: 5.12 · 5.12±0.50(Predicted)
form: clear liquid
color: Light yellow to Yellow to Orange
InChI: InChI=1S/C13H18N2/c1-2-3-11-15(12-7-10-14)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,11-12H2,1H3
InChIKey: KMGZOJSHGRNXOC-UHFFFAOYSA-N
SMILES: C(#N)CCN(CCCC)C1=CC=CC=C1
CAS DataBase Reference: 61852 · 61852-40-2(CAS DataBase Reference)
FDA UNII: 7 XA8E2QK · FD7XA8E2QK
EPA Substance Registry System: 3 · Propanenitrile, 3-(butylphenylamino)- (61852-40-2)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

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, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca: TSCA listed
hs_code: 2926.90.4801
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302+H312+H332-H315-H319
Precautionary statements: P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPropanenitrile, 3-(butylphenylamino)-: ACTIVE

Upstream & downstream products

Downstream products

3-[butyl[4-[(4-nitrophenyl)azo]phenyl]amino]propiononitrile

Suppliers73 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

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Compound notes

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