4,5-difluoro-2-nitrobenzoic acid

• ChemBase ID: 19145
• Molecular Formular: C7H3F2NO4
• Molecular Mass: 203.0998264
• Monoisotopic Mass: 203.00301402
• SMILES: C(=O)(c1c(cc(c(c1)F)F)[N+](=O)[O-])O
• Canonical SMILES: OC(=O)c1cc(F)c(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C7H3F2NO4/c8-4-1-3(7(11)12)6(10(13)14)2-5(4)9/h1-2H,(H,11,12)
• InChIKey: HGGRAOYTQNFGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluoro-2-nitrobenzoic acid
• IUPAC Traditional name: 4,5-difluoro-2-nitrobenzoic acid
• Synonyms: 4,5-Difluoro-2-nitrobenzoic acid; 4,5-Difluoro-2-nitrobenzoic acid; 4,5-二氟-2-硝基苯甲酸

Database IDs

• CAS Number: 20372-63-8
• MDL Number: MFCD00799521
• PubChem SID: 160982452; 24870545
• PubChem CID: 4219630

CALCULATED PROPERTIES

• Acid pKa: 1.4605052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5563474
• LogD (pH = 7.4): -1.671565
• Log P: 1.8562168
• Molar Refractivity: 40.0675 cm^3
• Polarizability: 14.431046 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-167°C; 165-167 °C(lit.); 165-167°C
• Hydrophobicity(logP): 1.53

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 99%
• Linear Formula: F2C6H2(NO2)CO2H

DETAILS

Sigma Aldrich - 468983

Packaging
1, 5 g in glass bottle