12-bromododecanenitrile

• ChemBase ID: 141685
• Molecular Formular: C12H22BrN
• Molecular Mass: 260.21378
• Monoisotopic Mass: 259.09356171
• SMILES: C(CCCCCC#N)CCCCCBr
• Canonical SMILES: BrCCCCCCCCCCCC#N
• InChI: InChI=1S/C12H22BrN/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-11H2
• InChIKey: REWUNQPQBYXSQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-bromododecanenitrile
• IUPAC Traditional name: 12-bromododecanenitrile
• Synonyms: 12-Bromododecanenitrile; 11-Bromoundecyl cyanide; 12-Bromolauronitrile; 12-Bromododecanonitrile; 11-溴十一烷基氰; 12-溴月桂腈; 12-溴十二腈

Database IDs

• CAS Number: 54863-47-7
• MDL Number: MFCD11656072
• PubChem SID: 162235919
• PubChem CID: 13111850

CALCULATED PROPERTIES

• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6396656
• LogD (pH = 7.4): 4.6396656
• Log P: 4.6396656
• Molar Refractivity: 65.6221 cm^3
• Polarizability: 25.291147 Å^3
• Polar Surface Area: 23.79 Å^2

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.110 g/mL at 25 °C
• Refractive Index: n20/D 1.473

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H22BrN

DETAILS

Sigma Aldrich - 700916

Packaging
500 mg in glass bottle