2-bromo-N-decylacetamide

• ChemBase ID: 139882
• Molecular Formular: C12H24BrNO
• Molecular Mass: 278.22906
• Monoisotopic Mass: 277.10412639
• SMILES: CCCCCCCCCCNC(=O)CBr
• Canonical SMILES: CCCCCCCCCCNC(=O)CBr
• InChI: InChI=1S/C12H24BrNO/c1-2-3-4-5-6-7-8-9-10-14-12(15)11-13/h2-11H2,1H3,(H,14,15)
• InChIKey: RZTGBAJAVREPOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-decylacetamide
• IUPAC Traditional name: 2-bromo-N-decylacetamide
• Synonyms: 2-Bromo-N-decyl-acetamide; 2-溴-N-癸基-乙酰胺

Database IDs

• CAS Number: 5345-68-6
• MDL Number: MFCD09750444
• PubChem SID: 24885126; 162234129
• PubChem CID: 94759

CALCULATED PROPERTIES

• Molar Refractivity: 68.5789 cm^3
• Polarizability: 26.694908 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 13.673013
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9075377
• LogD (pH = 7.4): 3.9075377
• Log P: 3.9075377

PROPERTIES

Physical Property

• Melting Point: 41-45 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97% (GC)
• Empirical Formula (Hill Notation): C12H24BrNO

DETAILS

Sigma Aldrich - 672726

Packaging
1, 5 g in glass bottle