4-amino-3,5-dimethylbenzonitrile

• ChemBase ID: 63073
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: c1(N)c(C)cc(C#N)cc1C
• Canonical SMILES: N#Cc1cc(C)c(c(c1)C)N
• InChI: InChI=1S/C9H10N2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4H,11H2,1-2H3
• InChIKey: HRWCKMHTQMYUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-dimethylbenzonitrile
• IUPAC Traditional name: 4-amino-3,5-dimethylbenzonitrile
• Synonyms: 4-Amino-3,5-dimethylbenzonitrile; 4-Amino-3,5-dimethyl-benzonitrile

Database IDs

• CAS Number: 74896-24-5
• MDL Number: MFCD07369841
• PubChem SID: 162028812
• PubChem CID: 278944

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0272214
• LogD (pH = 7.4): 2.0272584
• Log P: 2.0272589
• Molar Refractivity: 46.5624 cm^3
• Polarizability: 16.832117 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%