(1S)-1-(4-fluorophenyl)propan-1-amine hydrochloride

• ChemBase ID: 97689
• Molecular Formular: C9H13ClFN
• Molecular Mass: 189.6576232
• Monoisotopic Mass: 189.07205532
• SMILES: N[C@H](c1ccc(cc1)F)CC.Cl
• Canonical SMILES: CC[C@@H](c1ccc(cc1)F)N.Cl
• InChI: InChI=1S/C9H12FN.ClH/c1-2-9(11)7-3-5-8(10)6-4-7;/h3-6,9H,2,11H2,1H3;1H/t9-;/m0./s1
• InChIKey: SNOAOHJQSMWUAH-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-fluorophenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(4-fluorophenyl)propan-1-amine hydrochloride
• Synonyms: (1S)-1-(4-fluorophenyl)propan-1-amine hydrochloride; (S)-alpha-Ethyl-4-fluorobenzylamine hydrochloride; (1S)-1-(4-Fluorophenyl)propylamine hydrochloride

Database IDs

• CAS Number: 1145786-74-8
• MDL Number: MFCD11101159
• PubChem SID: 162084266
• PubChem CID: 45072351

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8241099
• LogD (pH = 7.4): -0.05283639
• Log P: 2.1808136
• Molar Refractivity: 43.6906 cm^3
• Polarizability: 17.022024 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 2.075

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon

Product Information

• Purity: 95%