(1S)-1-(2,4-difluorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 69429
• Molecular Formular: C8H10ClF2N
• Molecular Mass: 193.6215064
• Monoisotopic Mass: 193.04698345
• SMILES: [C@H](C)(c1c(cc(cc1)F)F)N.Cl
• Canonical SMILES: Fc1ccc(c(c1)F)[C@@H](N)C.Cl
• InChI: InChI=1S/C8H9F2N.ClH/c1-5(11)7-3-2-6(9)4-8(7)10;/h2-5H,11H2,1H3;1H/t5-;/m0./s1
• InChIKey: BWIGKZOWBCNPTI-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,4-difluorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(2,4-difluorophenyl)ethanamine hydrochloride
• Synonyms: (1S)-1-(2,4-difluorophenyl)ethan-1-amine hydrochloride; (S)-1-(2,4-Difluorophenyl)ethanamine hydrochloride; (R)-2,4-Difluoro-alpha-methylbenzylamine hydrochloride; (1R)-1-(2,4-Difluorophenyl)ethylamine hydrochloride

Database IDs

• CAS Number: 844647-37-6
• MDL Number: MFCD11101244
• PubChem SID: 162035155
• PubChem CID: 44828506

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1450577
• LogD (pH = 7.4): 0.031578
• Log P: 1.8009932
• Molar Refractivity: 39.383 cm^3
• Polarizability: 14.895008 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.689

Safety Information

• Storage Warning: Corrosive/Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%