(1S)-1-(2-fluorophenyl)ethan-1-amine

• ChemBase ID: 21380
• Molecular Formular: C8H10FN
• Molecular Mass: 139.1701032
• Monoisotopic Mass: 139.07972755
• SMILES: c1(c(cccc1)F)[C@H](C)N
• Canonical SMILES: C[C@@H](c1ccccc1F)N
• InChI: InChI=1S/C8H10FN/c1-6(10)7-4-2-3-5-8(7)9/h2-6H,10H2,1H3/t6-/m0/s1
• InChIKey: DIWHJJUFVGEXGS-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2-fluorophenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(2-fluorophenyl)ethanamine
• Synonyms: (S)-2-Fluoro-alpha-methylbenzylamine; (1S)-1-(2-Fluorophenyl)ethylamine; (S)-1-(2-Fluorophenyl)ethylamine, ee 98%

Database IDs

• CAS Number: 68285-25-6
• MDL Number: MFCD03092994
• PubChem SID: 160984687
• PubChem CID: 7023579

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2986072
• LogD (pH = 7.4): -0.1699238
• Log P: 1.6582912
• Molar Refractivity: 39.1666 cm^3
• Polarizability: 15.180352 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 179.8°C; 62-63°C/6mm
• Flash Point: 70.2°C
• Density: 1.063

Safety Information

• Storage Warning: IRRITANT; Irritant/Corrosive/Air Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%