decyl 2-bromoacetate

• ChemBase ID: 229237
• Molecular Formular: C12H23BrO2
• Molecular Mass: 279.21382
• Monoisotopic Mass: 278.08814198
• SMILES: C(=O)(OCCCCCCCCCC)CBr
• Canonical SMILES: CCCCCCCCCCOC(=O)CBr
• InChI: InChI=1S/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-15-12(14)11-13/h2-11H2,1H3
• InChIKey: OMRFZIDOMSMRSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decyl 2-bromoacetate
• IUPAC Traditional name: decyl 2-bromoacetate
• Synonyms: Bromo-acetic acid decyl ester

Database IDs

• CAS Number: 5436-93-1
• MDL Number: MFCD06654897
• PubChem SID: 164285147
• PubChem CID: 228695

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6366982
• LogD (pH = 7.4): 4.6366982
• Log P: 4.6366982
• Molar Refractivity: 66.6291 cm^3
• Polarizability: 26.27978 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 36°C
• Hydrophobicity(logP): 5.196

Product Information

• Purity: 95%