4-(aminomethyl)-3-fluorobenzonitrile hydrochloride

• ChemBase ID: 283927
• Molecular Formular: C8H8ClFN2
• Molecular Mass: 186.6139232
• Monoisotopic Mass: 186.03600417
• SMILES: N#Cc1cc(c(cc1)CN)F.Cl
• Canonical SMILES: N#Cc1ccc(c(c1)F)CN.Cl
• InChI: InChI=1S/C8H7FN2.ClH/c9-8-3-6(4-10)1-2-7(8)5-11;/h1-3H,5,11H2;1H
• InChIKey: JRAJZEDEPYPARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-3-fluorobenzonitrile hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-3-fluorobenzonitrile hydrochloride
• Synonyms: 4-(aminomethyl)-3-fluorobenzonitrile hydrochloride

Database IDs

• MDL Number: MFCD20502021
• PubChem SID: 180669458
• PubChem CID: 54595794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7871503
• LogD (pH = 7.4): -0.42522
• Log P: 1.0978124
• Molar Refractivity: 40.4694 cm^3
• Polarizability: 15.182752 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 0.67

Product Information

• Purity: 95%