methyl 7-bromoheptanoate

• ChemBase ID: 68054
• Molecular Formular: C8H15BrO2
• Molecular Mass: 223.1075
• Monoisotopic Mass: 222.02554172
• SMILES: C(=O)(CCCCCCBr)OC
• Canonical SMILES: BrCCCCCCC(=O)OC
• InChI: InChI=1S/C8H15BrO2/c1-11-8(10)6-4-2-3-5-7-9/h2-7H2,1H3
• InChIKey: BXRLUWIDTDLHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-bromoheptanoate
• IUPAC Traditional name: methyl 7-bromoheptanoate
• Synonyms: Methyl 7-bromoheptanoate; Methyl-7-broMoheptanoate

Database IDs

• CAS Number: 54049-24-0
• MDL Number: MFCD02258672
• PubChem SID: 162033786
• PubChem CID: 554086

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5047674
• LogD (pH = 7.4): 2.5047674
• Log P: 2.5047674
• Molar Refractivity: 48.4069 cm^3
• Polarizability: 19.01614 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%