methyl 11-bromoundecanoate

• ChemBase ID: 149587
• Molecular Formular: C12H23BrO2
• Molecular Mass: 279.21382
• Monoisotopic Mass: 278.08814198
• SMILES: COC(=O)CCCCCCCCCCBr
• Canonical SMILES: BrCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C12H23BrO2/c1-15-12(14)10-8-6-4-2-3-5-7-9-11-13/h2-11H2,1H3
• InChIKey: HFNPVFKUZYCDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 11-bromoundecanoate
• IUPAC Traditional name: methyl 11-bromoundecanoate
• Synonyms: Methyl 11-bromoundecanoate; 11-溴十一酸甲酯

Database IDs

• CAS Number: 6287-90-7
• MDL Number: MFCD00045047
• PubChem SID: 162243750; 24868342
• PubChem CID: 223913

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.283042
• LogD (pH = 7.4): 4.283042
• Log P: 4.283042
• Molar Refractivity: 66.8109 cm^3
• Polarizability: 26.274496 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115 °C/0.04 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.157 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.465(lit.)

Safety Information

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

Product Information

• Purity: 95%
• Linear Formula: Br(CH2)10CO2CH3

DETAILS

Sigma Aldrich - 447463

Packaging
10 g in glass bottle