3,6-difluorobenzene-1,2-dicarboxylic acid

• ChemBase ID: 99811
• Molecular Formular: C8H4F2O4
• Molecular Mass: 202.1117664
• Monoisotopic Mass: 202.00776505
• SMILES: Fc1c(c(c(cc1)F)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1c(F)ccc(c1C(=O)O)F
• InChI: InChI=1S/C8H4F2O4/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h1-2H,(H,11,12)(H,13,14)
• InChIKey: VFLMWMTWWZGXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-difluorobenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 3,6-difluorobenzene-1,2-dicarboxylic acid
• Synonyms: 3,6-Difluorophthalic acid; 3,6-Difluorophthalic acid 99%; 3,6-Difluorophthalic acid; 3,6-二氟邻苯二甲酸

Database IDs

• CAS Number: 651-97-8
• MDL Number: MFCD03840499
• PubChem SID: 162086058
• PubChem CID: 643385

CALCULATED PROPERTIES

• Acid pKa: 1.8411577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8057458
• LogD (pH = 7.4): -4.805708
• Log P: 1.5738155
• Molar Refractivity: 41.0032 cm^3
• Polarizability: 14.825357 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 184°C dec.

Safety Information

• Storage Warning: Irritant
• 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: 98%