4-amino-2-methylbenzonitrile

• ChemBase ID: 291950
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: Cc1c(ccc(N)c1)C#N
• Canonical SMILES: N#Cc1ccc(cc1C)N
• InChI: InChI=1S/C8H8N2/c1-6-4-8(10)3-2-7(6)5-9/h2-4H,10H2,1H3
• InChIKey: RGHJWZADAWEIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methylbenzonitrile
• IUPAC Traditional name: 4-amino-2-methylbenzonitrile
• Synonyms: 4-Amino-2-methylbenzonitrile

Database IDs

• CAS Number: 72115-06-1
• MDL Number: MFCD09260793
• PubChem SID: 180677481
• PubChem CID: 8167081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5137265
• LogD (pH = 7.4): 1.513836
• Log P: 1.5138375
• Molar Refractivity: 41.5212 cm^3
• Polarizability: 15.066816 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%