4-(2,2-difluoroethoxy)-3-nitrobenzoic acid

• ChemBase ID: 283478
• Molecular Formular: C9H7F2NO5
• Molecular Mass: 247.1523864
• Monoisotopic Mass: 247.02922877
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1OCC(F)F)[O-]
• Canonical SMILES: FC(COc1ccc(cc1[N+](=O)[O-])C(=O)O)F
• InChI: InChI=1S/C9H7F2NO5/c10-8(11)4-17-7-2-1-5(9(13)14)3-6(7)12(15)16/h1-3,8H,4H2,(H,13,14)
• InChIKey: FCGJOVZTWKATIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-difluoroethoxy)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(2,2-difluoroethoxy)-3-nitrobenzoic acid
• Synonyms: 4-(2,2-difluoroethoxy)-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD12833085
• PubChem SID: 180669009
• PubChem CID: 50896555

CALCULATED PROPERTIES

• Acid pKa: 3.998262
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3683268
• LogD (pH = 7.4): -1.2805887
• Log P: 1.8794774
• Molar Refractivity: 51.6625 cm^3
• Polarizability: 18.815317 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.282

Product Information

• Purity: 95%