methyl 6-bromohexanoate

• ChemBase ID: 78538
• Molecular Formular: C7H13BrO2
• Molecular Mass: 209.08092
• Monoisotopic Mass: 208.00989166
• SMILES: O=C(CCCCCBr)OC
• Canonical SMILES: BrCCCCCC(=O)OC
• InChI: InChI=1S/C7H13BrO2/c1-10-7(9)5-3-2-4-6-8/h2-6H2,1H3
• InChIKey: KYLVAMSNNZMHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromohexanoate
• IUPAC Traditional name: methyl 6-bromohexanoate
• Synonyms: Methyl 6-bromohexanoate 98%; Methyl 6-bromohexanoate

Database IDs

• CAS Number: 14273-90-6
• MDL Number: MFCD00187528
• PubChem SID: 162043301
• PubChem CID: 4170292

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0601988
• LogD (pH = 7.4): 2.0601988
• Log P: 2.0601988
• Molar Refractivity: 43.8059 cm^3
• Polarizability: 17.213797 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%