[1,4,5,6,7,7-hexachloro-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol

• ChemBase ID: 158142
• Molecular Formular: C9H8Cl6O2
• Molecular Mass: 360.87662
• Monoisotopic Mass: 357.86554558
• SMILES: C(C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)CO)O
• Canonical SMILES: OCC1C(CO)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C9H8Cl6O2/c10-5-6(11)8(13)4(2-17)3(1-16)7(5,12)9(8,14)15/h3-4,16-17H,1-2H2
• InChIKey: GTSJHTSVFKEASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,4,5,6,7,7-hexachloro-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol
• IUPAC Traditional name: endosulfan diol
• Synonyms: 1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dimethanol; Endosulfan alcohol; 1,4,5,6,7,7-六氯-5-降冰片烯-2,3-二甲醇; 硫丹醇

Database IDs

• CAS Number: 2157-19-9
• EC Number: 218-467-6
• MDL Number: MFCD00167590
• Beilstein Number: 2057348
• PubChem SID: 162252278; 24862696
• PubChem CID: 92170

CALCULATED PROPERTIES

• Acid pKa: 15.078213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2097895
• LogD (pH = 7.4): 2.2097895
• Log P: 2.2097895
• Molar Refractivity: 72.2062 cm^3
• Polarizability: 28.388227 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: DT5300000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H8Cl6O2

DETAILS

Sigma Aldrich - 36674

Legal Information
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