(3-fluoro-4-methoxyphenyl)methanamine hydrochloride

• ChemBase ID: 180283
• Molecular Formular: C8H11ClFNO
• Molecular Mass: 191.6304432
• Monoisotopic Mass: 191.05131988
• SMILES: c1(c(ccc(c1)CN)OC)F.Cl
• Canonical SMILES: NCc1ccc(c(c1)F)OC.Cl
• InChI: InChI=1S/C8H10FNO.ClH/c1-11-8-3-2-6(5-10)4-7(8)9;/h2-4H,5,10H2,1H3;1H
• InChIKey: SAIPBARGYTYLHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-4-methoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (3-fluoro-4-methoxyphenyl)methanamine hydrochloride
• Synonyms: 3-Fluoro-4-methoxybenzylamine hydrochloride; 1-(3-fluoro-4-methoxyphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD04116341
• PubChem SID: 164236193
• PubChem CID: 22467403

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8847365
• LogD (pH = 7.4): -0.81752753
• Log P: 1.0840449
• Molar Refractivity: 41.211 cm^3
• Polarizability: 15.874172 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 1.096

Product Information

• Purity: 95%