2,4-dimethylbenzonitrile

• ChemBase ID: 8446
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: C(#N)c1c(C)cc(cc1)C
• Canonical SMILES: N#Cc1ccc(cc1C)C
• InChI: InChI=1S/C9H9N/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,1-2H3
• InChIKey: QLZDTHTXOUOSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylbenzonitrile
• IUPAC Traditional name: 2,4-dimethylbenzonitrile
• Synonyms: 2,4-Dimethylbenzonitrile; 4-Cyano-m-xylene; 2,4-Dimethylbenzonitrile, tech

Database IDs

• CAS Number: 21789-36-6
• EC Number: 244-580-5
• MDL Number: MFCD00016377
• PubChem SID: 160971753
• PubChem CID: 89046

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: 15.710701 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-25°C

Safety Information

• Storage Warning: Harmful; IRRITANT-HARMFUL
• TSCA Listed: false

DETAILS

MP Biomedicals - 05215655

MP Biomedicals Rare Chemical collection