1,4-dibromo(2,2,3,3-2H4)butane

• ChemBase ID: 137758
• Molecular Formular: C4H8Br2
• Molecular Mass: 215.91432
• Monoisotopic Mass: 213.89927426
• SMILES: C(CBr)CCBr
• Canonical SMILES: BrCCCCBr
• InChI: InChI=1S/C4H8Br2/c5-3-1-2-4-6/h1-4H2
• InChIKey: ULTHEAFYOOPTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo(2,2,3,3-^2H₄)butane
• IUPAC Traditional name: 1,4-dibromo(2,2,3,3-^2H₄)butane
• Synonyms: 1,4-Dibromobutane-2,2,3,3-d4; 1,4-二溴丁烷-2,2,3,3-d4

Database IDs

• CAS Number: 52089-63-1
• MDL Number: MFCD00084133
• PubChem SID: 162232019; 24871984
• PubChem CID: 10922020

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4488175
• LogD (pH = 7.4): 2.4488175
• Log P: 2.4488175
• Molar Refractivity: 36.1326 cm^3
• Polarizability: 13.924528 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20 °C(lit.)
• Boiling Point: 63-65 °C/6 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.908 g/mL at 25 °C
• Refractive Index: n20/D 1.5186(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 219.86 by atom % calculation
• Linear Formula: BrCH2CD2CD2CH2Br

DETAILS

Sigma Aldrich - 486302

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.