4-fluoro-3-nitro-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 296134
• Molecular Formular: C8H3F4NO4
• Molecular Mass: 253.1073328
• Monoisotopic Mass: 252.99982046
• SMILES: C(c1cc(cc(c1F)[N+](=O)[O-])C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)c1cc([N+](=O)[O-])c(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C8H3F4NO4/c9-6-4(8(10,11)12)1-3(7(14)15)2-5(6)13(16)17/h1-2H,(H,14,15)
• InChIKey: XCZRYPKVIJEHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-nitro-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 4-fluoro-3-nitro-5-(trifluoromethyl)benzoic acid
• Synonyms: 4-Fluoro-3-nitro-5-(trifluoromethyl)benzoic acid; 4-氟-3-硝基-5-三氟甲基苯甲酸

Database IDs

• CAS Number: 878572-17-9
• MDL Number: MFCD08282778
• PubChem SID: 180681665
• PubChem CID: 24721083

CALCULATED PROPERTIES

• Acid pKa: 3.5365453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63484955
• LogD (pH = 7.4): -0.7727827
• Log P: 2.5913634
• Molar Refractivity: 45.8248 cm^3
• Polarizability: 16.197426 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-124°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%