(1S)-1-(5-chloro-2-fluorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 245088
• Molecular Formular: C8H10Cl2FN
• Molecular Mass: 210.0761032
• Monoisotopic Mass: 209.01743291
• SMILES: c1(c(ccc(c1)Cl)F)[C@@H](N)C.Cl
• Canonical SMILES: Clc1ccc(c(c1)[C@@H](N)C)F.Cl
• InChI: InChI=1S/C8H9ClFN.ClH/c1-5(11)7-4-6(9)2-3-8(7)10;/h2-5H,11H2,1H3;1H/t5-;/m0./s1
• InChIKey: ZJWNGZJNOWRDLV-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(5-chloro-2-fluorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(5-chloro-2-fluorophenyl)ethanamine hydrochloride
• Synonyms: (1S)-1-(5-chloro-2-fluorophenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22741298
• PubChem SID: 164300998
• PubChem CID: 71757650

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6725845
• LogD (pH = 7.4): 0.54702413
• Log P: 2.2623358
• Molar Refractivity: 43.9714 cm^3
• Polarizability: 17.071457 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.259

Product Information

• Purity: 95%