(2H8)hexanedioyl dichloride

• ChemBase ID: 134697
• Molecular Formular: C6H8Cl2O2
• Molecular Mass: 183.03252
• Monoisotopic Mass: 181.99013486
• SMILES: C(C(=O)Cl)CCCC(=O)Cl
• Canonical SMILES: ClC(=O)CCCCC(=O)Cl
• InChI: InChI=1S/C6H8Cl2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2
• InChIKey: PWAXUOGZOSVGBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₈)hexanedioyl dichloride
• IUPAC Traditional name: (^2H₈)hexanedioyl dichloride
• Synonyms: Hexanedioyl-d8 chloride; Adipoyl-d8 chloride; 己二酰氯-d8; 己二酰氯-d8

Database IDs

• CAS Number: 284487-62-3
• MDL Number: MFCD00190460
• PubChem SID: 24881227; 162228973
• PubChem CID: 16217397

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5573137
• LogD (pH = 7.4): 1.5573137
• Log P: 1.5573137
• Molar Refractivity: 40.456 cm^3
• Polarizability: 15.814909 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-107 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.313 g/mL at 25 °C(lit.)
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3265 8/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 190.92 by atom % calculation
• Linear Formula: ClOC(CD2)4COCl

DETAILS

Sigma Aldrich - 588636

Packaging
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.