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

• ChemBase ID: 148567
• Molecular Formular: C9H4Cl6O4
• Molecular Mass: 388.84366
• Monoisotopic Mass: 385.82407469
• SMILES: C1(C([C@@]2(C(=C([C@]1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1C(C(=O)O)[C@@]2(C([C@@]1(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)/t1?,2?,7-,8+
• InChIKey: DJKGDNKYTKCJKD-SBUZQEQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
• IUPAC Traditional name: (1R,4S)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
• Synonyms: 1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dicarboxylic acid; 1,4,5,6,7,7-六氯-5-降冰片烯-2,3-二羧酸

Database IDs

• CAS Number: 115-28-6
• EC Number: 204-078-9
• MDL Number: MFCD00167589
• PubChem SID: 162242742; 24865759
• PubChem CID: 11143595

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(lit.)

Safety Information

• RTECS: RB9000000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 40-41
• Safety Statements: 53-22-26-36/37/39-45
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H351
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H4Cl6O4

DETAILS

Sigma Aldrich - 411701

Packaging
10 g in glass bottle