ethyl 8-bromooctanoate

• ChemBase ID: 10719
• Molecular Formular: C10H19BrO2
• Molecular Mass: 251.16066
• Monoisotopic Mass: 250.05684185
• SMILES: C(CCCCC(=O)OCC)CCBr
• Canonical SMILES: BrCCCCCCCC(=O)OCC
• InChI: InChI=1S/C10H19BrO2/c1-2-13-10(12)8-6-4-3-5-7-9-11/h2-9H2,1H3
• InChIKey: UBTQVPMVWAEGAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-bromooctanoate
• IUPAC Traditional name: ethyl 8-bromooctanoate
• Synonyms: Ethyl 8-bromooctanoate; Ethyl 8-bromoocatanoate

Database IDs

• CAS Number: 29823-21-0
• MDL Number: MFCD00045057
• PubChem SID: 160974026
• PubChem CID: 264813

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.306144
• LogD (pH = 7.4): 3.306144
• Log P: 3.306144
• Molar Refractivity: 57.7565 cm^3
• Polarizability: 22.63733 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123°C/ 3mm
• Density: 1.194

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%