2-chloro-3-nitro-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 289317
• Molecular Formular: C8H3ClF3NO4
• Molecular Mass: 269.5619296
• Monoisotopic Mass: 268.97026992
• SMILES: O=C(O)c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
• Canonical SMILES: OC(=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C8H3ClF3NO4/c9-6-4(7(14)15)1-3(8(10,11)12)2-5(6)13(16)17/h1-2H,(H,14,15)
• InChIKey: PSRPKTROFCUEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
• Synonyms: 2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid

Database IDs

• CAS Number: 22227-59-4
• PubChem SID: 180674848
• PubChem CID: 10084457

CALCULATED PROPERTIES

• Acid pKa: 2.3994098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08928291
• LogD (pH = 7.4): -0.46233064
• Log P: 3.052706
• Molar Refractivity: 50.4132 cm^3
• Polarizability: 18.279682 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%