1-(3,4-difluorophenyl)ethan-1-amine

• ChemBase ID: 237756
• Molecular Formular: C8H9F2N
• Molecular Mass: 157.1605664
• Monoisotopic Mass: 157.07030573
• SMILES: c1(cc(ccc1F)C(N)C)F
• Canonical SMILES: CC(c1ccc(c(c1)F)F)N
• InChI: InChI=1S/C8H9F2N/c1-5(11)6-2-3-7(9)8(10)4-6/h2-5H,11H2,1H3
• InChIKey: AESHLRAPTJZOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)ethan-1-amine
• IUPAC Traditional name: 1-(3,4-difluorophenyl)ethanamine
• Synonyms: 1-(3,4-difluorophenyl)ethanamine

Database IDs

• CAS Number: 276875-21-9
• MDL Number: MFCD04116333
• PubChem SID: 164293666
• PubChem CID: 3815974

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1881708
• LogD (pH = 7.4): -0.25923046
• Log P: 1.8009932
• Molar Refractivity: 39.383 cm^3
• Polarizability: 14.893085 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.619

Product Information

• Purity: 95%