ethyl 5-{1,2,3,4,6,7,8,9,10,10-decachloro-5-hydroxypentacyclo[5.3.0.02,6.03,9.04,8]decan-5-yl}-4-oxopentanoate

• ChemBase ID: 158271
• Molecular Formular: C17H12Cl10O4
• Molecular Mass: 634.80478
• Monoisotopic Mass: 629.76208566
• SMILES: CCOC(=O)CCC(=O)CC1(C2(C3(C4(C1(C1(C2(C3(C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)O
• Canonical SMILES: CCOC(=O)CCC(=O)CC1(O)C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl
• InChI: InChI=1S/C17H12Cl10O4/c1-2-31-7(29)4-3-6(28)5-8(30)9(18)11(20)13(22)10(8,19)14(23)12(9,21)15(11,24)17(26,27)16(13,14)25/h30H,2-5H2,1H3
• InChIKey: POSKOXIJDWDKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{1,2,3,4,6,7,8,9,10,10-decachloro-5-hydroxypentacyclo[5.3.0.0^2,^6.0^3,^9.0^4,^8]decan-5-yl}-4-oxopentanoate
• IUPAC Traditional name: kelevan
• Synonyms: Kelevan; 克来范

Database IDs

• CAS Number: 4234-79-1
• MDL Number: MFCD00055538
• Beilstein Number: 2197868
• PubChem SID: 162252407
• PubChem CID: 20226

CALCULATED PROPERTIES

• Acid pKa: 12.28882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.731222
• LogD (pH = 7.4): 5.731217
• Log P: 5.7312226
• Molar Refractivity: 118.452 cm^3
• Polarizability: 49.19155 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: PC8400000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 22-24-51/53
• Safety Statements: 36/37-45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H12Cl10O4

DETAILS

Sigma Aldrich - 35493

Legal Information
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