methyl 2-bromotetradecanoate

• ChemBase ID: 173408
• Molecular Formular: C15H29BrO2
• Molecular Mass: 321.29356
• Monoisotopic Mass: 320.13509217
• SMILES: CCCCCCCCCCCCC(C(=O)OC)Br
• Canonical SMILES: CCCCCCCCCCCCC(C(=O)OC)Br
• InChI: InChI=1S/C15H29BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h14H,3-13H2,1-2H3
• InChIKey: NTDPLPAGWMERRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromotetradecanoate
• IUPAC Traditional name: methyl 2-bromotetradecanoate
• Synonyms: Methyl 2-Bromotetradecanoate; Methyl 2-Bromo-1-tetradecanoate; 2-Bromo-tetradecanoic Acid Methyl Ester; Methyl α-Bromo Myristate

Database IDs

• CAS Number: 16631-25-7
• PubChem SID: 164229318
• PubChem CID: 86045

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.1823606
• LogD (pH = 7.4): 6.1823606
• Log P: 6.1823606
• Molar Refractivity: 80.1774 cm^3
• Polarizability: 31.75753 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil