3-amino-4-fluorobenzonitrile

• ChemBase ID: 68969
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: C(#N)c1cc(c(cc1)F)N
• Canonical SMILES: N#Cc1ccc(c(c1)N)F
• InChI: InChI=1S/C7H5FN2/c8-6-2-1-5(4-9)3-7(6)10/h1-3H,10H2
• InChIKey: BHMZMZOMQYFFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-fluorobenzonitrile
• IUPAC Traditional name: 3-amino-4-fluorobenzonitrile
• Synonyms: 3-Amino-4-fluorobenzonitrile; 5-Cyano-2-fluoroaniline

Database IDs

• CAS Number: 859855-53-1
• MDL Number: MFCD07787428
• PubChem SID: 162034699
• PubChem CID: 15251694

CALCULATED PROPERTIES

• Acid pKa: 17.566595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1431094
• LogD (pH = 7.4): 1.1431179
• Log P: 1.143118
• Molar Refractivity: 36.6964 cm^3
• Polarizability: 12.986555 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90.7-91.1°C

Safety Information

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

Product Information

• Purity: 95+%; 97%; 98%