4-(difluoromethoxy)-2-fluorobenzoic acid

• ChemBase ID: 296989
• Molecular Formular: C8H5F3O3
• Molecular Mass: 206.1187096
• Monoisotopic Mass: 206.01907868
• SMILES: c1cc(c(cc1OC(F)F)F)C(=O)O
• Canonical SMILES: FC(Oc1ccc(c(c1)F)C(=O)O)F
• InChI: InChI=1S/C8H5F3O3/c9-6-3-4(14-8(10)11)1-2-5(6)7(12)13/h1-3,8H,(H,12,13)
• InChIKey: JEXCVZBFHDTIDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-2-fluorobenzoic acid
• IUPAC Traditional name: 4-(difluoromethoxy)-2-fluorobenzoic acid
• Synonyms: 4-Difluoromethoxy-2-fluorobenzoic acid, JRD; 4-二氟甲氧基-2-氟苯甲酸, JRD

Database IDs

• MDL Number: MFCD09832367
• PubChem SID: 180682520
• PubChem CID: 20112079

CALCULATED PROPERTIES

• Acid pKa: 3.5252411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5752226
• LogD (pH = 7.4): -0.825075
• Log P: 2.5426176
• Molar Refractivity: 40.0027 cm^3
• Polarizability: 14.804341 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%