3-chloro-2,4,5-trifluorobenzoic acid

• ChemBase ID: 97690
• Molecular Formular: C7H2ClF3O2
• Molecular Mass: 210.5377896
• Monoisotopic Mass: 209.96954164
• SMILES: OC(=O)c1c(c(c(c(c1)F)F)Cl)F
• Canonical SMILES: OC(=O)c1cc(F)c(c(c1F)Cl)F
• InChI: InChI=1S/C7H2ClF3O2/c8-4-5(10)2(7(12)13)1-3(9)6(4)11/h1H,(H,12,13)
• InChIKey: KBESHLYCSZINAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,4,5-trifluorobenzoic acid
• IUPAC Traditional name: 3-chloro-2,4,5-trifluorobenzoic acid
• Synonyms: 3-Carboxy-2,5,6-trifluorochlorobenzene; 3-Chloro-2,4,5-trifluorobenzoic acid; 3-Chloro-2,4,5-trifluorobenzoic acid; 2,4,5-Trifluoro-3-chlorobenzoic acid; 3-氯-2,4,5-三氟苯甲酸

Database IDs

• CAS Number: 101513-77-3
• MDL Number: MFCD00153101
• PubChem SID: 24883262; 162084267
• PubChem CID: 2734269

CALCULATED PROPERTIES

• Acid pKa: 2.986704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18830046
• LogD (pH = 7.4): -0.8131698
• Log P: 2.6629791
• Molar Refractivity: 38.7682 cm^3
• Polarizability: 14.259167 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116 °C(lit.); 112-116°C; 112-116°C
• Boiling Point: 272°C
• Flash Point: 118°C(244°F)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: ClC6H(F3)CO2H

DETAILS

Sigma Aldrich - 643300

Packaging
5 g in glass bottle