N-[(2-fluorophenyl)methyl]cyclopropanamine

• ChemBase ID: 13424
• Molecular Formular: C10H12FN
• Molecular Mass: 165.2073832
• Monoisotopic Mass: 165.09537761
• SMILES: c1ccc(c(c1)CNC1CC1)F
• Canonical SMILES: Fc1ccccc1CNC1CC1
• InChI: InChI=1S/C10H12FN/c11-10-4-2-1-3-8(10)7-12-9-5-6-9/h1-4,9,12H,5-7H2
• InChIKey: UZYPFBRRGVZJNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]cyclopropanamine
• Synonyms: N-(2-Fluorobenzyl)cyclopropylamine; N-Cyclopropyl-2-fluorobenzylamine; N-(2-fluorobenzyl)cyclopropanamine; Cyclopropyl-(2-fluoro-benzyl)-amine

Database IDs

• CAS Number: 625435-02-1
• MDL Number: MFCD04035532
• PubChem SID: 160976731
• PubChem CID: 1080490

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7453195
• LogD (pH = 7.4): 0.8834229
• Log P: 2.139861
• Molar Refractivity: 46.7336 cm^3
• Polarizability: 18.135319 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.007

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501

Product Information

• Purity: 95%; 97%