2-amino-4-fluorobenzonitrile

• ChemBase ID: 61630
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: C(#N)c1c(cc(cc1)F)N
• Canonical SMILES: N#Cc1ccc(cc1N)F
• InChI: InChI=1S/C7H5FN2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,10H2
• InChIKey: CBXKVIFVKCNVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-fluorobenzonitrile
• IUPAC Traditional name: 2-amino-4-fluorobenzonitrile
• Synonyms: 2-Amino-4-fluorobenzonitrile; 2-Amino-4-fluorobenzonitrile 98%

Database IDs

• CAS Number: 80517-22-2
• MDL Number: MFCD09955451
• PubChem SID: 162027371
• PubChem CID: 9942158

CALCULATED PROPERTIES

• Acid pKa: 18.770433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1430964
• LogD (pH = 7.4): 1.1431177
• Log P: 1.143118
• Molar Refractivity: 36.6964 cm^3
• Polarizability: 12.986465 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%