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

• ChemBase ID: 40394
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: C(=C\N(C)C)(/c1ccccc1)\C#N
• Canonical SMILES: CN(/C=C(/c1ccccc1)\C#N)C
• InChI: InChI=1S/C11H12N2/c1-13(2)9-11(8-12)10-6-4-3-5-7-10/h3-7,9H,1-2H3/b11-9+
• InChIKey: VDKZGONUAHUVJF-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(dimethylamino)-2-phenylprop-2-enenitrile
• IUPAC Traditional name: (2Z)-3-(dimethylamino)-2-phenylprop-2-enenitrile
• Synonyms: 3-(Dimethylamino)-2-phenylacrylonitrile

Database IDs

• CAS Number: 18226-50-1
• MDL Number: MFCD01935969
• PubChem SID: 162045157
• PubChem CID: 737509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.004517
• LogD (pH = 7.4): 2.0135689
• Log P: 2.0136855
• Molar Refractivity: 54.4273 cm^3
• Polarizability: 20.35702 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%