2-(2-chloro-6-fluorophenyl)ethan-1-amine

• ChemBase ID: 279985
• Molecular Formular: C8H9ClFN
• Molecular Mass: 173.6151632
• Monoisotopic Mass: 173.04075519
• SMILES: c1(c(Cl)cccc1F)CCN
• Canonical SMILES: NCCc1c(F)cccc1Cl
• InChI: InChI=1S/C8H9ClFN/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4-5,11H2
• InChIKey: NNEMMAAHBKHXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)ethanamine
• Synonyms: 2-(2-chloro-6-fluorophenyl)ethanamine

Database IDs

• CAS Number: 149488-93-7
• MDL Number: MFCD00052682
• PubChem SID: 164335895
• PubChem CID: 2734094

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8608199
• LogD (pH = 7.4): 0.014630787
• Log P: 2.134422
• Molar Refractivity: 44.3076 cm^3
• Polarizability: 17.00959 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.289

Product Information

• Purity: 95%