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

• ChemBase ID: 286170
• Molecular Formular: C8H10Cl2FN
• Molecular Mass: 210.0761032
• Monoisotopic Mass: 209.01743291
• SMILES: c1(c(F)cccc1Cl)C(N)C.Cl
• Canonical SMILES: CC(c1c(F)cccc1Cl)N.Cl
• InChI: InChI=1S/C8H9ClFN.ClH/c1-5(11)8-6(9)3-2-4-7(8)10;/h2-5H,11H2,1H3;1H
• InChIKey: PUBRSCIMJQYMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602735
• PubChem SID: 180671701
• PubChem CID: 73994823

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6385723
• LogD (pH = 7.4): 0.68486047
• Log P: 2.2623358
• Molar Refractivity: 43.9714 cm^3
• Polarizability: 17.0832 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 2.259

Product Information

• Purity: 95%