(1S)-1-(4-fluorophenyl)ethan-1-amine

• ChemBase ID: 93312
• Molecular Formular: C8H10FN
• Molecular Mass: 139.1701032
• Monoisotopic Mass: 139.07972755
• SMILES: N[C@H](c1ccc(cc1)F)C
• Canonical SMILES: C[C@@H](c1ccc(cc1)F)N
• InChI: InChI=1S/C8H10FN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m0/s1
• InChIKey: QGCLEUGNYRXBMZ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-fluorophenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(4-fluorophenyl)ethanamine
• Synonyms: (1S)-1-(4-Fluorophenyl)ethylamine; (S)-4-Fluoro-alpha-methylbenzylamine; (S)-(-)-1-(4-Fluorophenyl)ethylamine; (S)-1-(4-Fluorophenyl)ethylaMine; (S)-1-(4-Fluorophenyl)ethanamine; (S)-(-)-1-(4-氟苯基)乙胺

Database IDs

• CAS Number: 66399-30-2
• MDL Number: MFCD03092999
• Beilstein Number: 6791614
• PubChem SID: 162079997
• PubChem CID: 2779063

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3438475
• LogD (pH = 7.4): -0.53967154
• Log P: 1.6582912
• Molar Refractivity: 39.1666 cm^3
• Polarizability: 15.18051 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -30°C; -30°C
• Boiling Point: 76°C/22mm; 76°C/22mm
• Flash Point: 68°C(154°F)
• Density: 1.03; 1.030
• Refractive Index: 1.501; 1.5020
• Optical Rotation: -33 (neat)

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Air Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95+%; 97%; ChiPros 99%, ee 99%