1-(2,3-difluorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 245512
• Molecular Formular: C8H10ClF2N
• Molecular Mass: 193.6215064
• Monoisotopic Mass: 193.04698345
• SMILES: c1(c(c(F)ccc1)F)C(N)C.Cl
• Canonical SMILES: CC(c1cccc(c1F)F)N.Cl
• InChI: InChI=1S/C8H9F2N.ClH/c1-5(11)6-3-2-4-7(9)8(6)10;/h2-5H,11H2,1H3;1H
• InChIKey: BDCJXEVNICFRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-difluorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(2,3-difluorophenyl)ethanamine hydrochloride
• Synonyms: 1-(2,3-difluorophenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD23144080
• PubChem SID: 164301422
• PubChem CID: 18347049

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1304238
• LogD (pH = 7.4): 0.101619676
• Log P: 1.8009932
• Molar Refractivity: 39.383 cm^3
• Polarizability: 14.892936 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.619

Product Information

• Purity: 95%