2-(3-aminophenyl)acetonitrile

• ChemBase ID: 287315
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: N#CCc1cccc(N)c1
• Canonical SMILES: N#CCc1cccc(c1)N
• InChI: InChI=1S/C8H8N2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6H,4,10H2
• InChIKey: YIZRGZCXUWSHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenyl)acetonitrile
• IUPAC Traditional name: 2-(3-aminophenyl)acetonitrile
• Synonyms: 2-(3-Aminophenyl)acetonitrile

Database IDs

• CAS Number: 4623-24-9
• MDL Number: MFCD03265299
• PubChem SID: 180672846
• PubChem CID: 4847850

CALCULATED PROPERTIES

• Acid pKa: 14.892126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8228402
• LogD (pH = 7.4): 0.8397964
• Log P: 0.840017
• Molar Refractivity: 41.0453 cm^3
• Polarizability: 14.992428 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%