4,5-dichlorobenzene-1,2-dicarboxylic acid

• ChemBase ID: 123347
• Molecular Formular: C8H4Cl2O4
• Molecular Mass: 235.02096
• Monoisotopic Mass: 233.94866397
• SMILES: c1(c(cc(c(c1)Cl)Cl)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(Cl)c(cc1C(=O)O)Cl
• InChI: InChI=1S/C8H4Cl2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H,(H,11,12)(H,13,14)
• InChIKey: FDOQKGWUMUEJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichlorobenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 4,5-dichlorobenzene-1,2-dicarboxylic acid
• Synonyms: 4,5-dichlorophthalic acid; 4,5-Dichlorophthalic acid; 4,5-二氯苯二甲酸

Database IDs

• CAS Number: 56962-08-4
• EC Number: 260-478-3
• MDL Number: MFCD00002493
• Beilstein Number: 1877706
• PubChem SID: 24862314; 162217700; 24850831
• PubChem CID: 92600

CALCULATED PROPERTIES

• Acid pKa: 2.7689052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.56609666
• LogD (pH = 7.4): -3.061467
• Log P: 2.496501
• Molar Refractivity: 50.18 cm^3
• Polarizability: 19.074692 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-200 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 99%
• Grade: purum
• Linear Formula: Cl2C6H2-1,2-(CO2H)2

DETAILS

Sigma Aldrich - 179884

Packaging
250 g in poly bottle
Features and Benefits
This compound has an extremely unconventional infrared spectrum, resembling that of an amino acid.