4-(dimethylamino)benzonitrile

• ChemBase ID: 110687
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: CN(C)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C9H10N2/c1-11(2)9-5-3-8(7-10)4-6-9/h3-6H,1-2H3
• InChIKey: JYMNQRQQBJIMCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)benzonitrile
• IUPAC Traditional name: P-cyano-N,N-dimethylaniline
• Synonyms: 4-(Dimethylamino)benzonitrile; 4-(DIMETHYLAMINO)BENZONITRILE; 4-Cyano-N,N-dimethylaniline; 4-Dimethylaminobenzonitrile; 4-DiMethylaMinobenzonitrile; 4-(二甲氨基)苯甲腈; 4-二甲氨基苯甲腈

Database IDs

• CAS Number: 1197-19-9
• EC Number: 214-819-8
• MDL Number: MFCD00001815
• Beilstein Number: 971606
• PubChem SID: 162096218; 24893427
• PubChem CID: 70967

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9371383
• LogD (pH = 7.4): 1.9373827
• Log P: 1.9373859
• Molar Refractivity: 46.2082 cm^3
• Polarizability: 16.98864 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-75 °C(lit.); 72-76°C
• Boiling Point: 317-319°C; 318 °C(lit.)

Safety Information

• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38-43; R:36/37/38
• Safety Statements: 26-36/37; 9-26-36/37; S:20-25-26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3)2NC6H4CN

DETAILS

MP Biomedicals - 05215936

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D139505

Packaging
25 g in glass bottle