2-amino-3-fluorobenzonitrile

• ChemBase ID: 61629
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: C(#N)c1c(c(ccc1)F)N
• Canonical SMILES: N#Cc1cccc(c1N)F
• InChI: InChI=1S/C7H5FN2/c8-6-3-1-2-5(4-9)7(6)10/h1-3H,10H2
• InChIKey: UNISSOLHERSZOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-fluorobenzonitrile
• IUPAC Traditional name: 2-amino-3-fluorobenzonitrile
• Synonyms: 2-Cyano-6-fluoroaniline; 2-Amino-3-fluorobenzonitrile 99%; 2-Amino-3-fluorobenzonitrile

Database IDs

• CAS Number: 115661-37-5
• MDL Number: MFCD07368774
• PubChem SID: 162027370
• PubChem CID: 2783392

CALCULATED PROPERTIES

• Acid pKa: 15.564725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.143112
• LogD (pH = 7.4): 1.1431179
• Log P: 1.143118
• Molar Refractivity: 36.6964 cm^3
• Polarizability: 12.988169 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-80°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; TOXIC
• TSCA Listed: false

Product Information

• Purity: 98%