(2Z)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enenitrile

• ChemBase ID: 40404
• Molecular Formular: C11H11FN2
• Molecular Mass: 190.2168432
• Monoisotopic Mass: 190.09062658
• SMILES: C(=C\N(C)C)(/c1ccc(cc1)F)\C#N
• Canonical SMILES: CN(/C=C(/c1ccc(cc1)F)\C#N)C
• InChI: InChI=1S/C11H11FN2/c1-14(2)8-10(7-13)9-3-5-11(12)6-4-9/h3-6,8H,1-2H3/b10-8+
• InChIKey: UPUOACPCFNKEMQ-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enenitrile; 3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enenitrile
• IUPAC Traditional name: (2Z)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enenitrile; 3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enenitrile
• Synonyms: 3-(Dimethylamino)-2-(4-fluorophenyl)acrylonitrile; 3-(Dimethylamino)-2-(4-fluorophenyl)acrylonitrile 97%

Database IDs

• CAS Number: 320416-88-4
• MDL Number: MFCD00138582
• PubChem SID: 162045167
• PubChem CID: 737519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1483932
• LogD (pH = 7.4): 2.156286
• Log P: 2.1563876
• Molar Refractivity: 54.6437 cm^3
• Polarizability: 19.98848 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73 °C; 71-73°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%