3,5-dimethylbenzonitrile

• ChemBase ID: 8449
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: C(#N)c1cc(C)cc(c1)C
• Canonical SMILES: N#Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C9H9N/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,1-2H3
• InChIKey: YFKRLZLGVDDKAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylbenzonitrile
• IUPAC Traditional name: 3,5-dimethylbenzonitrile
• Synonyms: 3,5-Dimethyl benzonitrile; 3,5-Dimethylbenzonitrile

Database IDs

• CAS Number: 22445-42-7
• MDL Number: MFCD00060670
• PubChem SID: 160971756
• PubChem CID: 89718

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: 15.710094 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-43°C
• Hydrophobicity(logP): 2.573

Safety Information

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

Product Information

• Purity: 95%; 98%