3-amino-5-fluorobenzonitrile

• ChemBase ID: 18466
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: C(#N)c1cc(cc(c1)N)F
• Canonical SMILES: N#Cc1cc(N)cc(c1)F
• InChI: InChI=1S/C7H5FN2/c8-6-1-5(4-9)2-7(10)3-6/h1-3H,10H2
• InChIKey: FJHVWOFTAJCONF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-fluorobenzonitrile
• IUPAC Traditional name: 3-amino-5-fluorobenzonitrile
• Synonyms: 5-Amino-3-fluorobenzonitrile; 3-Cyano-5-fluoroaniline; 3-Amino-5-fluorobenzonitrile 98%; 3-Amino-5-fluorobenzonitrile

Database IDs

• CAS Number: 210992-28-2
• MDL Number: MFCD05864357
• PubChem SID: 160981773
• PubChem CID: 2756432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.143065
• LogD (pH = 7.4): 1.1431173
• Log P: 1.143118
• Molar Refractivity: 36.6964 cm^3
• Polarizability: 12.986031 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C
• Boiling Point: 288°C
• Density: 1.25

Safety Information

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

Product Information

• Purity: 97%; 98%