methyl 4-amino-3-fluorobenzoate hydrochloride

• ChemBase ID: 285393
• Molecular Formular: C8H9ClFNO2
• Molecular Mass: 205.6139632
• Monoisotopic Mass: 205.03058443
• SMILES: C(=O)(c1cc(c(cc1)N)F)OC.Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)N.Cl
• InChI: InChI=1S/C8H8FNO2.ClH/c1-12-8(11)5-2-3-7(10)6(9)4-5;/h2-4H,10H2,1H3;1H
• InChIKey: UJIIFHWZBOUUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-fluorobenzoate hydrochloride
• IUPAC Traditional name: methyl 4-amino-3-fluorobenzoate hydrochloride
• Synonyms: methyl 4-amino-3-fluorobenzoate hydrochloride

Database IDs

• MDL Number: MFCD20731251
• PubChem SID: 180670924
• PubChem CID: 21951865

CALCULATED PROPERTIES

• Acid pKa: 17.021755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2904855
• LogD (pH = 7.4): 1.2904986
• Log P: 1.2904987
• Molar Refractivity: 43.0001 cm^3
• Polarizability: 15.631746 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.555

Product Information

• Purity: 95%