methyl 2-bromooctanoate

• ChemBase ID: 287327
• Molecular Formular: C9H17BrO2
• Molecular Mass: 237.13408
• Monoisotopic Mass: 236.04119178
• SMILES: CCCCCCC(Br)C(=O)OC
• Canonical SMILES: CCCCCCC(C(=O)OC)Br
• InChI: InChI=1S/C9H17BrO2/c1-3-4-5-6-7-8(10)9(11)12-2/h8H,3-7H2,1-2H3
• InChIKey: RCMQQTUVWBXJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromooctanoate
• IUPAC Traditional name: methyl 2-bromooctanoate
• Synonyms: Methyl 2-bromooctanoate

Database IDs

• CAS Number: 5445-22-7
• MDL Number: MFCD00800218
• PubChem SID: 180672858
• PubChem CID: 95579

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5149486
• LogD (pH = 7.4): 3.5149486
• Log P: 3.5149486
• Molar Refractivity: 52.5714 cm^3
• Polarizability: 20.831223 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%