2-chloro-4,5-difluorobenzoic acid

• ChemBase ID: 7401
• Molecular Formular: C7H3ClF2O2
• Molecular Mass: 192.5473264
• Monoisotopic Mass: 191.97896346
• SMILES: c1(c(F)cc(c(c1)Cl)C(=O)O)F
• Canonical SMILES: OC(=O)c1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C7H3ClF2O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
• InChIKey: CGFMLBSNHNWJAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,5-difluorobenzoic acid
• IUPAC Traditional name: 2-chloro-4,5-difluorobenzoic acid
• Synonyms: 2-Chloro-4,5-difluorobenzoic acid; 2-Chloro-4,5-difluorobenzoic acid 99%; 2-Chloro-4,5-difluorobenzoic acid; 2-氯-4,5-二氟苯甲酸

Database IDs

• CAS Number: 110877-64-0
• EC Number: 405-380-5
• MDL Number: MFCD00077479
• Beilstein Number: 4247522
• PubChem SID: 160970708; 24865314
• PubChem CID: 737171

CALCULATED PROPERTIES

• Acid pKa: 2.9194858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.015087012
• LogD (pH = 7.4): -0.96312654
• Log P: 2.5202773
• Molar Refractivity: 38.5518 cm^3
• Polarizability: 14.285086 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-104°C; 103-106 °C(lit.); 103-106°C; 104-107°C
• Boiling Point: 257-259°C; 258°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 21/22-41-43; 36/37/38-41
• Safety Statements: 26-36/37/39; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H318-H302-H312-H317
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P280-P305+P351+P338-P302+P352-P321-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: ClC6H2(F)2CO2H

DETAILS

Sigma Aldrich - 405388

Packaging
5, 25 g in glass bottle