1-bromo(1,1,2,2-2H4)tridecane

• ChemBase ID: 139103
• Molecular Formular: C13H27Br
• Molecular Mass: 263.25748
• Monoisotopic Mass: 262.12961286
• SMILES: C(CCCCCCCCCCC)CBr
• Canonical SMILES: CCCCCCCCCCCCCBr
• InChI: InChI=1S/C13H27Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-13H2,1H3
• InChIKey: BFDNZQUBFCYTIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(1,1,2,2-^2H₄)tridecane
• IUPAC Traditional name: 1-bromo(1,1,2,2-^2H₄)tridecane
• Synonyms: Tridecyl-1,1,2,2-d4 bromide; 1-Bromotridecane-1,1,2,2-d4; 正十三烷基溴-1,1,2,2-d4; 1-溴十三烷-1,1,2,2-d4

Database IDs

• CAS Number: 284474-45-9
• MDL Number: MFCD01075416
• PubChem SID: 24872642; 162233353
• PubChem CID: 16213508

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.346527
• LogD (pH = 7.4): 6.346527
• Log P: 6.346527
• Molar Refractivity: 69.5784 cm^3
• Polarizability: 27.233837 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 4-7 °C(lit.)
• Boiling Point: 148-150 °C/10 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.046 g/mL at 25 °C
• Refractive Index: n20/D 1.459(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 267.22 by atom % calculation
• Linear Formula: CH3(CH2)10CD2CD2Br

DETAILS

Sigma Aldrich - 491195

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.