2,5-dichloro-2,5-bis(13C)methyl(1,6-13C2)hexane

• ChemBase ID: 167062
• Molecular Formular: C8H16Cl2
• Molecular Mass: 187.08925935
• Monoisotopic Mass: 186.07632522
• SMILES: ClC(CCC(Cl)([13CH3])[13CH3])([13CH3])[13CH3]
• Canonical SMILES: [13CH3]C(CCC(Cl)([13CH3])[13CH3])(Cl)[13CH3]
• InChI: InChI=1S/C8H16Cl2/c1-7(2,9)5-6-8(3,4)10/h5-6H2,1-4H3/i1+1,2+1,3+1,4+1
• InChIKey: HSTAGCWQAIXJQM-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-2,5-bis(^1^3C)methyl(1,6-^1^3C₂)hexane
• IUPAC Traditional name: 2,5-dichloro-2,5-bis(^1^3C)methyl(1,6-^1^3C₂)hexane
• Synonyms: 2,5-Dimethyl-2,5-dichlorohexane-13C4; NSC 408418-13C4; 2,5-Dichloro-2,5-dimethylhexane-13C4

Database IDs

• PubChem SID: 162261195
• PubChem CID: 71315966

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4721305
• LogD (pH = 7.4): 3.4721305
• Log P: 3.4721305
• Molar Refractivity: 48.2796 cm^3
• Polarizability: 19.112616 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Ethyl Acetate
• Apperance: White Solid