5-amino-2-(difluoromethoxy)benzoic acid hydrochloride

• ChemBase ID: 272584
• Molecular Formular: C8H8ClF2NO3
• Molecular Mass: 239.6038264
• Monoisotopic Mass: 239.01607724
• SMILES: c1(c(OC(F)F)ccc(c1)N)C(=O)O.Cl
• Canonical SMILES: FC(Oc1ccc(cc1C(=O)O)N)F.Cl
• InChI: InChI=1S/C8H7F2NO3.ClH/c9-8(10)14-6-2-1-4(11)3-5(6)7(12)13;/h1-3,8H,11H2,(H,12,13);1H
• InChIKey: CLLJVLCLLWGPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(difluoromethoxy)benzoic acid hydrochloride
• IUPAC Traditional name: 5-amino-2-(difluoromethoxy)benzoic acid hydrochloride
• Synonyms: 5-amino-2-(difluoromethoxy)benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD18380721
• PubChem SID: 164328494
• PubChem CID: 50988657

CALCULATED PROPERTIES

• Acid pKa: 2.818165
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26998293
• LogD (pH = 7.4): -1.3669239
• Log P: 0.7711353
• Molar Refractivity: 44.4867 cm^3
• Polarizability: 16.06852 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.038

Product Information

• Purity: 95%