hexachloro(1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 139766
• Molecular Formular: C6Cl6
• Molecular Mass: 290.73812903
• Monoisotopic Mass: 287.83324511
• SMILES: [13c]1([13c]([13c]([13c]([13c]([13c]1Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Cl[13c]1[13c](Cl)[13c](Cl)[13c]([13c]([13c]1Cl)Cl)Cl
• InChI: InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: CKAPSXZOOQJIBF-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexachloro(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: hexachloro(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: Hexachlorobenzene-13C6; 六氯苯-13C6

Database IDs

• EC Number: 204-273-9
• MDL Number: MFCD00144438
• PubChem SID: 162234014
• PubChem CID: 12214812

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5975137
• LogD (pH = 7.4): 5.5975137
• Log P: 5.5975137
• Molar Refractivity: 54.8868 cm^3
• Polarizability: 22.117176 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2729
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 45-48/25-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H350-H372-H410
• GHS Precautionary statements: P201-P273-P308 + P313-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2729 6.1/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 290.68 by atom % calculation
• Linear Formula: 13C6Cl6

DETAILS

Sigma Aldrich - 606332

Packaging
10 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.