(2-fluoro-4-methoxyphenyl)methanamine hydrochloride

• ChemBase ID: 180378
• Molecular Formular: C8H11ClFNO
• Molecular Mass: 191.6304432
• Monoisotopic Mass: 191.05131988
• SMILES: NCc1c(cc(cc1)OC)F.Cl
• Canonical SMILES: COc1ccc(c(c1)F)CN.Cl
• InChI: InChI=1S/C8H10FNO.ClH/c1-11-7-3-2-6(5-10)8(9)4-7;/h2-4H,5,10H2,1H3;1H
• InChIKey: GLRBPLAFPRZPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-4-methoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (2-fluoro-4-methoxyphenyl)methanamine hydrochloride
• Synonyms: 2-Fluoro-4-methoxy benzylamine hydrochloride; (2-fluoro-4-methoxyphenyl)methanamine hydrochloride

Database IDs

• CAS Number: 937783-85-2
• MDL Number: MFCD04116339
• PubChem SID: 164236288
• PubChem CID: 53435164

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8239685
• LogD (pH = 7.4): -0.51949495
• Log P: 1.0840449
• Molar Refractivity: 41.211 cm^3
• Polarizability: 15.873705 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 1.296

Product Information

• Purity: 95%