4-chloro-2,5-difluorobenzoic acid

• ChemBase ID: 7050
• Molecular Formular: C7H3ClF2O2
• Molecular Mass: 192.5473264
• Monoisotopic Mass: 191.97896346
• SMILES: c1c(F)c(cc(F)c1C(=O)O)Cl
• Canonical SMILES: Fc1cc(C(=O)O)c(cc1Cl)F
• InChI: InChI=1S/C7H3ClF2O2/c8-4-2-5(9)3(7(11)12)1-6(4)10/h1-2H,(H,11,12)
• InChIKey: PEPCYJSDHYMIFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,5-difluorobenzoic acid
• IUPAC Traditional name: 4-chloro-2,5-difluorobenzoic acid
• Synonyms: 4-Chloro-2,5-difluorobenzoic acid; 4-Chloro-2,5-difluorobenzoic acid; 2,5-Difluoro-4-chlorobenzoic acid; 4-Chloro-2,5-difluorobenzoic acid 98%; 4-氯-2,5-二氟苯甲酸

Database IDs

• CAS Number: 132794-07-1
• MDL Number: MFCD00077480
• PubChem SID: 24868079; 160970357
• PubChem CID: 2733274

CALCULATED PROPERTIES

• Acid pKa: 3.0210006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07687842
• LogD (pH = 7.4): -0.9517683
• Log P: 2.5202773
• Molar Refractivity: 38.5518 cm^3
• Polarizability: 14.301138 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-158°C; 154 - 157°C; 154-157 °C(lit.); 155-157°C
• Hydrophobicity(logP): 2.668

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: ClC6H2(F)2CO2H

DETAILS

Sigma Aldrich - 443824

Packaging
10 g in glass bottle