1,7-dibromo(1,2,6,7-13C4)heptane

• ChemBase ID: 136112
• Molecular Formular: C7H14Br2
• Molecular Mass: 261.96467935
• Monoisotopic Mass: 259.9596438
• SMILES: C(C[13CH2][13CH2]Br)C[13CH2][13CH2]Br
• Canonical SMILES: Br[13CH2][13CH2]CCC[13CH2][13CH2]Br
• InChI: InChI=1S/C7H14Br2/c8-6-4-2-1-3-5-7-9/h1-7H2/i4+1,5+1,6+1,7+1
• InChIKey: LVWSZGCVEZRFBT-SQLBHGNYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dibromo(1,2,6,7-^1^3C₄)heptane
• IUPAC Traditional name: 1,7-dibromo(1,2,6,7-^1^3C₄)heptane
• Synonyms: Heptamethylene dibromide-1,2,6,7-13C4; 1,7-Dibromoheptane-1,2,6,7-13C4; 二溴化七亚甲基-1,2,6,7-13C4; 1,7-二溴庚烷-1,2,6,7-13C4

Database IDs

• CAS Number: 1173019-50-5
• MDL Number: MFCD08702965
• PubChem SID: 162230383
• PubChem CID: 71309601

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7825236
• LogD (pH = 7.4): 3.7825236
• Log P: 3.7825236
• Molar Refractivity: 49.9356 cm^3
• Polarizability: 19.227158 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 255 °C(lit.)
• Flash Point: >109 °C; >228.2 °F
• Density: 1.533 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-43-51/53
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H334
• GHS Precautionary statements: P261-P301 + P310-P342 + P311
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 261.94 by atom % calculation
• Linear Formula: Br13CH213CH2(CH2)313CH213CH2Br

DETAILS

Sigma Aldrich - 654426

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.