3-chloro-2,4-difluorobenzoic acid

• ChemBase ID: 7045
• Molecular Formular: C7H3ClF2O2
• Molecular Mass: 192.5473264
• Monoisotopic Mass: 191.97896346
• SMILES: c1(C(=O)O)c(c(c(cc1)F)Cl)F
• Canonical SMILES: OC(=O)c1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C7H3ClF2O2/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2H,(H,11,12)
• InChIKey: YGYZTZAEZMCPSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,4-difluorobenzoic acid
• IUPAC Traditional name: 3-chloro-2,4-difluorobenzoic acid
• Synonyms: 3-Chloro-2,4-difluorobenzoic acid; 3-Chloro-2,4-difluorobenzoic acid 97%; 3-Chloro-2,4-difluorobenzoic acid; 3-氯-2,4-二氟苯甲酸

Database IDs

• CAS Number: 154257-75-7
• EC Number: 000-000-0
• MDL Number: MFCD01631387
• Beilstein Number: 7290655
• PubChem SID: 160970352
• PubChem CID: 2773532

CALCULATED PROPERTIES

• Acid pKa: 3.30775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34477943
• LogD (pH = 7.4): -0.9041706
• Log P: 2.5202773
• Molar Refractivity: 38.5518 cm^3
• Polarizability: 14.3170595 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-176°C; 174-177°C; 176 - 178°C
• Hydrophobicity(logP): 2.668

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%; 97%; 98%