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

• ChemBase ID: 134596
• Molecular Formular: C9H19Br
• Molecular Mass: 207.15116
• Monoisotopic Mass: 206.06701261
• SMILES: C(CCCCCCC)CBr
• Canonical SMILES: CCCCCCCCCBr
• InChI: InChI=1S/C9H19Br/c1-2-3-4-5-6-7-8-9-10/h2-9H2,1H3
• InChIKey: AYMUQTNXKPEMLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(1,1,2,2-^2H₄)nonane
• IUPAC Traditional name: 1-bromo(1,1,2,2-^2H₄)nonane
• Synonyms: n-Nonyl bromide-1,1,2,2-d4; 1-Bromononane-1,1,2,2-d4; 正壬基溴-1,1,2,2-d4; 1-溴壬烷-1,1,2,2-d4

Database IDs

• MDL Number: MFCD01075415
• PubChem SID: 162228872
• PubChem CID: 71308830

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5682526
• LogD (pH = 7.4): 4.5682526
• Log P: 4.5682526
• Molar Refractivity: 51.1744 cm^3
• Polarizability: 19.91022 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 201 °C(lit.)
• Density: 1.11 g/mL at 25 °C
• Mass Shift: M+4

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 211.11 by atom % calculation
• Linear Formula: CH3(CH2)6CD2CD2Br

DETAILS

Sigma Aldrich - 614505

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.