4-amino-3-fluorobenzonitrile

• ChemBase ID: 18906
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: C(#N)c1cc(c(cc1)N)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)N
• InChI: InChI=1S/C7H5FN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2
• InChIKey: RLMBRRQWBTWGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-fluorobenzonitrile
• IUPAC Traditional name: 4-amino-3-fluorobenzonitrile
• Synonyms: 4-Amino-3-fluorobenzonitrile; 3-Fluoro-4-aminobenzonitrile; 4-Cyano-2-fluoroaniline; 4-Amino-3-fluorobenzonitrile 98%; 4-Amino-3-fluorobenzonitrile; 4-氨基-3-氟苯甲腈

Database IDs

• CAS Number: 115661-37-5; 63069-50-1
• MDL Number: MFCD00055559
• PubChem SID: 160982213
• PubChem CID: 2756431

CALCULATED PROPERTIES

• Acid pKa: 16.657944
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1431172
• LogD (pH = 7.4): 1.143118
• Log P: 1.143118
• Molar Refractivity: 36.6964 cm^3
• Polarizability: 12.986099 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-90°C; 87-90°C
• Hydrophobicity(logP): 1.159

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P361-P302+P352-P405-P501A

Product Information

• Purity: 95%; 98%; 99%