1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

• ChemBase ID: 109090
• Molecular Formular: C9H4Cl6O4
• Molecular Mass: 388.84366
• Monoisotopic Mass: 385.82407469
• SMILES: OC(=O)C1C(C(=O)O)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl
• Canonical SMILES: OC(=O)C1C(C(=O)O)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)
• InChIKey: DJKGDNKYTKCJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
• IUPAC Traditional name: chlorendic acid
• Synonyms: CHLORENDIC ACID; Chlorendic acid; HET acid; hexachloroentomethylenetetrahydrophthalic acid; 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

Database IDs

• CAS Number: 115-28-6
• MDL Number: MFCD00167589
• PubChem SID: 162094494
• PubChem CID: 8266
• KEGG ID: C19204
• Wikipedia Title: Chlorendic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.6704082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.64436376
• LogD (pH = 7.4): -3.1768296
• Log P: 3.0273917
• Molar Refractivity: 71.775 cm^3
• Polarizability: 28.499159 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 242°C
• Hydrophobicity(logP): 3.225

Product Information

• Purity: 95%; 95+%

DETAILS

MP Biomedicals - 05209821

MP Biomedicals Rare Chemical collection