1-bromo(1-13C)hexane

• ChemBase ID: 135361
• Molecular Formular: C6H13Br
• Molecular Mass: 166.06407484
• Monoisotopic Mass: 165.02341725
• SMILES: CCCCC[13CH2]Br
• Canonical SMILES: CCCCC[13CH2]Br
• InChI: InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3/i6+1
• InChIKey: MNDIARAMWBIKFW-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(1-^1^3C)hexane
• IUPAC Traditional name: 1-bromo(1-^1^3C)hexane
• Synonyms: Hexyl bromide-1-13C; 1-Bromohexane-1-13C; 己基溴-1-13C; 1-溴己烷-1-13C

Database IDs

• CAS Number: 53358-72-8
• MDL Number: MFCD04118142
• PubChem SID: 162229635
• PubChem CID: 71309240

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2345464
• LogD (pH = 7.4): 3.2345464
• Log P: 3.2345464
• Molar Refractivity: 37.3714 cm^3
• Polarizability: 14.456998 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -85 °C(lit.)
• Boiling Point: 154-158 °C(lit.)
• Density: 1.183 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 166.06 by atom % calculation
• Linear Formula: CH3(CH2)413CH2Br

DETAILS

Sigma Aldrich - 603759

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.