1-(3-fluorophenyl)ethan-1-amine

• ChemBase ID: 11958
• Molecular Formular: C8H10FN
• Molecular Mass: 139.1701032
• Monoisotopic Mass: 139.07972755
• SMILES: C(C)(N)c1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)C(N)C
• InChI: InChI=1S/C8H10FN/c1-6(10)7-3-2-4-8(9)5-7/h2-6H,10H2,1H3
• InChIKey: ASNVMKIDRJZXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)ethan-1-amine
• IUPAC Traditional name: 1-(3-fluorophenyl)ethanamine
• Synonyms: 1-(3-Fluorophenyl)ethylamine; 1-(3-Fluorophenyl)-1-ethanamine; 1-(3-Fluorophenyl)ethanamine; 3-Fluoro-α-methylbenzenemethanamine; m-Fluoro-α-methylbenzylamine; 1-(3-Fluorophenyl)ethylamine; 3-Fluoro-alpha-methylbenzylamine 97%; 1-(3-fluorophenyl)ethanamine

Database IDs

• CAS Number: 74788-45-7
• MDL Number: MFCD04038308
• PubChem SID: 160975265
• PubChem CID: 2782362

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3357925
• LogD (pH = 7.4): -0.4495571
• Log P: 1.6582912
• Molar Refractivity: 39.1666 cm^3
• Polarizability: 15.180493 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 191°C
• Boiling Point: 145°C
• Flash Point: 68°C
• Density: 1.059
• Hydrophobicity(logP): 1.546

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%

DETAILS

Toronto Research Chemicals - F595560

1-(3-Fluorophenyl)ethylamine is a fluorinated arylamine used in the preparation of compounds with anticonvulsant activity.

REFERENCES

• Ho, B. et al.: Eur. J. Med. Chem., 36, 265 (2001)