(2Z)-3-amino-3-phenylprop-2-enenitrile

• ChemBase ID: 44040
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: N#C/C=C(/c1ccccc1)\N
• Canonical SMILES: N#C/C=C(/c1ccccc1)\N
• InChI: InChI=1S/C9H8N2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-6H,11H2/b9-6-
• InChIKey: GDJDODGBGRBEAN-TWGQIWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-amino-3-phenylprop-2-enenitrile; 3-amino-3-phenylprop-2-enenitrile
• IUPAC Traditional name: (2Z)-3-amino-3-phenylprop-2-enenitrile; 3-amino-3-phenylprop-2-enenitrile
• Synonyms: (Z)-3-Amino-3-phenyl-2-propenenitrile; 3-amino-3-phenylprop-2-enenitrile

Database IDs

• CAS Number: 1823-99-0
• MDL Number: MFCD00015933
• PubChem SID: 162048803
• PubChem CID: 1711920

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96957195
• LogD (pH = 7.4): 0.9699689
• Log P: 0.969974
• Molar Refractivity: 45.589 cm^3
• Polarizability: 16.669703 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C
• Hydrophobicity(logP): 1.142

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%