1-bromo(2H13)hexane

• ChemBase ID: 140012
• Molecular Formular: C6H13Br
• Molecular Mass: 165.07142
• Monoisotopic Mass: 164.02006242
• SMILES: CCCCCCBr
• Canonical SMILES: CCCCCCBr
• InChI: InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3
• InChIKey: MNDIARAMWBIKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(^2H₁₃)hexane
• IUPAC Traditional name: 1-bromo(^2H₁₃)hexane
• Synonyms: Hexyl-d13 bromide; 1-Bromohexane-d13; 己基溴-d13; 1-溴己烷-d13

Database IDs

• CAS Number: 130131-94-1
• MDL Number: MFCD00142597
• PubChem SID: 162234257; 24872035
• PubChem CID: 16213277

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: 14.449763 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.)
• Flash Point: 134.6 °F; 57 °C
• Density: 1.269 g/mL at 25 °C
• Refractive Index: n20/D 1.4475(lit.)
• Mass Shift: M+13

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: 26-36/37/39
• 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 177.89 by atom % calculation
• Linear Formula: CD3C(CD2)4CD2Br

DETAILS

Sigma Aldrich - 485187

Packaging
5 g in ampule
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.