Basic information
- CAS
1197-19-9- Standard SMILES
CN(C)c1ccc(C#N)cc1- InChIKey
JYMNQRQQBJIMCV-UHFFFAOYSA-N- Molecular formula
- C9H10N2
- Average molar mass
- 146.19 g/mol
- Monoisotopic mass
- 146.08439832
Names & identifiers
- Preferred name
- 4-(Dimethylamino)benzonitrile
- IUPAC
- 4-(dimethylamino)benzonitrile
- English name
- 4-(Dimethylamino)benzonitrile
- Molecular formula
- C9H10N2
- Molecular weight
- 146.19
Names & synonyms
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
Show more names
AKOS B004059aminobenzonitriLTIMTEC-BB SBB008018LABOTEST-BB LT00233151P-(DIMETHYLAMINO)BENZONITRILE
DTXSID40732554-cyanodimethylanilineRefChem:98647para-cyano-N,N-dimethylanilineDTXCID8033514214-819-84-Dimethylaminobenzonitrilep-Dimethylaminobenzonitrile
Database identifiers
- CAS
1197-19-9- PubChem CID
- 70967
- DTXSID
DTXSID4073255- UNII
- 8391XON0MF
- EC Number
- 214-819-8
- Nikkaji
- J80.082A
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 27 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 158
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.2
Vapor Pressure0.02 [mmHg]
Physical DescriptionYellow crystalline powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 72 · 72-75 °C(lit.)
- Boiling point
- 318 °C · 318 °C(lit.)
- Density
- 1.3346 · 1.3346 (rough estimate)
- refractive index
- 1.56 · 1.5600 (estimate)
- Flash point
- 317 · 317-319°C
- storage temp.
- 2 · 2-8°C, protect from light
- solubility
- soluble in Methanol
- form
- Crystalline Powder
- pka
- 1.61 · 1.61±0.12(Predicted)
- color
- Light brown
- 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
- CAS DataBase Reference
- 1197 · 1197-19-9(CAS DataBase Reference)
- FDA UNII
- 8391 XON0MF · 8391XON0MF
- EPA Substance Registry System
- 4 · Benzonitrile, 4-(dimethylamino)- (1197-19-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H317-H319-H335
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38-43
- Safety Statements
- 26 · 26-36/37-36
- RIDADR
- 3276 · 3276
- WGK Germany
- 2 · 2
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
Safety & regulation
GHS classification
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.
Hazard information
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%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 2
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 22-36/37/38-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36/37-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H317-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-(Dimethylamino)benzonitrile is used in predicting the carcinogenicity of aromatic amine derivative in UK EMS collaborative study.
Uses4-(Dimethylamino)benzonitrile can be used in the synthesis of 3,6-diphenyl-2,5-dihydro-pyrrolo[3,4-c]pyrrole-1,4-dione derivatives.
General Description4-(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.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers82 total
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Related reactions
14 records
Compound notes
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