(2-chloro-3-fluorophenyl)methanamine

• ChemBase ID: 180076
• Molecular Formular: C7H7ClFN
• Molecular Mass: 159.5885832
• Monoisotopic Mass: 159.02510513
• SMILES: NCc1c(c(ccc1)F)Cl
• Canonical SMILES: NCc1cccc(c1Cl)F
• InChI: InChI=1S/C7H7ClFN/c8-7-5(4-10)2-1-3-6(7)9/h1-3H,4,10H2
• InChIKey: DTNYGEBHHWVMBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-3-fluorophenyl)methanamine
• IUPAC Traditional name: (2-chloro-3-fluorophenyl)methanamine
• Synonyms: 2-Chloro-3-fluorobenzyl amine; (2-Chloro-3-fluorophenyl)methanamine

Database IDs

• CAS Number: 72235-54-2
• MDL Number: MFCD10687077
• PubChem SID: 164235986
• PubChem CID: 50998690

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0761893
• LogD (pH = 7.4): 0.18721502
• Log P: 1.8457608
• Molar Refractivity: 39.5526 cm^3
• Polarizability: 15.276075 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%