1-(3,5-difluorophenyl)ethan-1-amine

• ChemBase ID: 11922
• Molecular Formular: C8H9F2N
• Molecular Mass: 157.1605664
• Monoisotopic Mass: 157.07030573
• SMILES: C(C)(N)c1cc(cc(c1)F)F
• Canonical SMILES: CC(c1cc(F)cc(c1)F)N
• InChI: InChI=1S/C8H9F2N/c1-5(11)6-2-7(9)4-8(10)3-6/h2-5H,11H2,1H3
• InChIKey: XTIXPIMMHGCRJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorophenyl)ethan-1-amine
• IUPAC Traditional name: 1-(3,5-difluorophenyl)ethanamine
• Synonyms: (RS)-1-(3,5-Difluorophenyl)ethylamine; (RS)-1-(3,5-Difluorophenyl)ethylamine 97%

Database IDs

• CAS Number: 321318-29-0
• MDL Number: MFCD04038286
• PubChem SID: 160975229
• PubChem CID: 2783196

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1759102
• LogD (pH = 7.4): -0.1577691
• Log P: 1.8009932
• Molar Refractivity: 39.383 cm^3
• Polarizability: 14.895126 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175°C

Safety Information

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

Product Information

• Purity: 97%