3-amino-5-fluoro-2-methylbenzoic acid hydrochloride

• ChemBase ID: 246045
• Molecular Formular: C8H9ClFNO2
• Molecular Mass: 205.6139632
• Monoisotopic Mass: 205.03058443
• SMILES: c1(c(c(cc(c1)F)N)C)C(=O)O.Cl
• Canonical SMILES: Fc1cc(N)c(c(c1)C(=O)O)C.Cl
• InChI: InChI=1S/C8H8FNO2.ClH/c1-4-6(8(11)12)2-5(9)3-7(4)10;/h2-3H,10H2,1H3,(H,11,12);1H
• InChIKey: WCLGOFRCKSDYIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-fluoro-2-methylbenzoic acid hydrochloride
• IUPAC Traditional name: 3-amino-5-fluoro-2-methylbenzoic acid hydrochloride
• Synonyms: 3-amino-5-fluoro-2-methylbenzoic acid hydrochloride

Database IDs

• MDL Number: MFCD23144205
• PubChem SID: 164301955
• PubChem CID: 71757863

CALCULATED PROPERTIES

• Acid pKa: 4.3284426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25133497
• LogD (pH = 7.4): -1.4905479
• Log P: 1.458026
• Molar Refractivity: 43.2722 cm^3
• Polarizability: 15.326521 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.397

Product Information

• Purity: 95%