1,4-dibromo(1,2,3,4-13C4)butane

• ChemBase ID: 136151
• Molecular Formular: C4H8Br2
• Molecular Mass: 219.88493935
• Monoisotopic Mass: 217.91269361
• SMILES: [13CH2]([13CH2][13CH2]Br)[13CH2]Br
• Canonical SMILES: Br[13CH2][13CH2][13CH2][13CH2]Br
• InChI: InChI=1S/C4H8Br2/c5-3-1-2-4-6/h1-4H2/i1+1,2+1,3+1,4+1
• InChIKey: ULTHEAFYOOPTTB-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo(1,2,3,4-^1^3C₄)butane
• IUPAC Traditional name: 1,4-dibromo(1,2,3,4-^1^3C₄)butane
• Synonyms: 1,4-Dibromobutane-13C4; 1,4-二溴丁烷-13C4

Database IDs

• CAS Number: 1173019-27-6
• MDL Number: MFCD15144811
• PubChem SID: 162230422
• PubChem CID: 71309623

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: 13.925447 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
• Boiling Point: 63-65 °C/6 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.841 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• 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

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 219.85 by atom % calculation
• Linear Formula: Br(13CH2)4Br

DETAILS

Sigma Aldrich - 710954

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.