3,4-dimethylbenzonitrile

• ChemBase ID: 8445
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: C(#N)c1cc(C)c(C)cc1
• Canonical SMILES: N#Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2H3
• InChIKey: OWISXYQFTOYGRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylbenzonitrile
• IUPAC Traditional name: benzonitrile, 3,4-dimethyl-
• Synonyms: 4-Cyano-o-xylene; 3,4-Dimethylbenzonitrile; 3,4-Dimethylbenzonitrile; 3,4-二甲基苯甲腈

Database IDs

• CAS Number: 22884-95-3
• EC Number: 245-293-8
• MDL Number: MFCD00016380
• Beilstein Number: 970523
• PubChem SID: 160971752
• PubChem CID: 89884

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8561847
• LogD (pH = 7.4): 2.8561847
• Log P: 2.8561847
• Molar Refractivity: 41.862 cm^3
• Polarizability: 15.709695 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-68°C; 64-68°C; 67-69°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT-HARMFUL
• RTECS: DI4357500
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%