methyl 10-bromodecanoate

• ChemBase ID: 150392
• Molecular Formular: C11H21BrO2
• Molecular Mass: 265.18724
• Monoisotopic Mass: 264.07249191
• SMILES: COC(=O)CCCCCCCCCBr
• Canonical SMILES: BrCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C11H21BrO2/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h2-10H2,1H3
• InChIKey: SHCRSWJVWSAMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 10-bromodecanoate
• IUPAC Traditional name: methyl 10-bromodecanoate
• Synonyms: Methyl 10-bromodecanoate; 10-溴代癸酸甲酯

Database IDs

• CAS Number: 26825-94-5
• MDL Number: MFCD00239436
• PubChem SID: 24868341; 162244553
• PubChem CID: 554079

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8384733
• LogD (pH = 7.4): 3.8384733
• Log P: 3.8384733
• Molar Refractivity: 62.2099 cm^3
• Polarizability: 24.454264 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 186 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.137 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.464(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: Br(CH2)9CO2CH3

DETAILS

Sigma Aldrich - 447455

Packaging
1 g in glass bottle