octachloronaphthalene

• ChemBase ID: 87312
• Molecular Formular: C10Cl8
• Molecular Mass: 403.731
• Monoisotopic Mass: 399.75082144
• SMILES: Clc1c(c2c(c(c1Cl)Cl)c(c(c(c2Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1c(Cl)c(Cl)c(c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl
• InChI: InChI=1S/C10Cl8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12
• InChIKey: RTNLUFLDZOAXIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octachloronaphthalene
• IUPAC Traditional name: perna
• Synonyms: Perchloronaphthalene; Octachloronaphthalene; 1,2,3,4,5,6,7,8-octachloroNaphthalene; Octachloronaphthalene solution; 八氯萘 溶液

Database IDs

• CAS Number: 2234-13-1
• MDL Number: MFCD00145026
• Beilstein Number: 1653604
• PubChem SID: 162074420
• PubChem CID: 16692

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.79508
• LogD (pH = 7.4): 7.79508
• Log P: 7.79508
• Molar Refractivity: 80.9466 cm^3
• Polarizability: 33.339294 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 0 °F; -18 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1145
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-50/53-65-67
• Safety Statements: 60-61-62
• RID/ADR: UN 1145 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Concentration: 10 ng/μL in cyclohexane
• Grade: PESTANAL®, analytical standard

DETAILS

Sigma Aldrich - 36935

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH