ethyl 2-bromodecanoate

• ChemBase ID: 10716
• Molecular Formular: C12H23BrO2
• Molecular Mass: 279.21382
• Monoisotopic Mass: 278.08814198
• SMILES: CCCCCCCCC(C(=O)OCC)Br
• Canonical SMILES: CCCCCCCCC(C(=O)OCC)Br
• InChI: InChI=1S/C12H23BrO2/c1-3-5-6-7-8-9-10-11(13)12(14)15-4-2/h11H,3-10H2,1-2H3
• InChIKey: IOOXHTJCOQWOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromodecanoate
• IUPAC Traditional name: ethyl 2-bromodecanoate
• Synonyms: Ethyl 2-bromocaprate; ETHYL-α-BROMOCAPRATE

Database IDs

• CAS Number: 6974-85-2
• EC Number: 230-226-7
• MDL Number: MFCD00017866
• PubChem SID: 160974023
• PubChem CID: 95581

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.760894
• LogD (pH = 7.4): 4.760894
• Log P: 4.760894
• Molar Refractivity: 66.522 cm^3
• Polarizability: 26.281559 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141°C/ 10mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• TSCA Listed: false

Product Information

• Purity: 97%