dichloro(2H8)butane

• ChemBase ID: 136864
• Molecular Formular: C4H8Cl2
• Molecular Mass: 127.01232
• Monoisotopic Mass: 126.00030562
• SMILES: C(CCCl)CCl
• Canonical SMILES: ClCCCCCl
• InChI: InChI=1S/C4H8Cl2/c5-3-1-2-4-6/h1-4H2
• InChIKey: KJDRSWPQXHESDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro(^2H₈)butane
• IUPAC Traditional name: dichloro(^2H₈)butane
• Synonyms: 1,4-Dichlorobutane-d8; 1,4-二氯丁烷-d8

Database IDs

• CAS Number: 83547-96-0
• MDL Number: MFCD00152410
• PubChem SID: 24872638; 162231131
• PubChem CID: 16213505

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.077827
• LogD (pH = 7.4): 2.077827
• Log P: 2.077827
• Molar Refractivity: 30.1656 cm^3
• Polarizability: 11.784242 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -38 °C(lit.)
• Boiling Point: 161-163 °C(lit.)
• Flash Point: 104 °F; 40 °C
• Density: 1.232 g/mL at 25 °C
• Refractive Index: n20/D 1.454(lit.)
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 134.90 by atom % calculation
• Linear Formula: ClCD2(CD2)2CD2Cl

DETAILS

Sigma Aldrich - 491152

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.