HuagongsheHuagongshe Chemistry Print Report · For research reference only
Methyl 11-bromoundecanoate
NSC 12015 · Br-C10-methyl ester · METHYL 11-BROMOUNDECYLATE · Methyl 11-bromoundecanoate · Methyl11-Bromoundecanoate>methyl 11-bromoundecan-1-oate · Methyl 11-bromoundecanoate 95% · 11-Bromoundecanoic acid methyl ester · Undecanoic acid, 11-bromo-, methyl ester
Identifiers & Physical Properties
| CAS No. | 6287-90-7 |
|---|---|
| Molecular formula | C12H23BrO2 |
| Average molar mass | 279.21 g/mol |
| Monoisotopic mass | 278.08814 g/mol |
| SMILES | COC(=O)CCCCCCCCCCBr |
| InChIKey | HFNPVFKUZYCDIB-UHFFFAOYSA-N |
| PubChem CID | 223913 |
| DTXSID | DTXSID50279264 |
Chemical & Physical Properties
| XLogP | 4.6 |
|---|---|
| Topological polar surface area | 26.3 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 11 |
| Heavy atoms | 15 |
| Formal charge | 0 |
| Complexity | 149 |
| Melting point | 17℃ |
| Boiling point | 115 °C0.04 mm Hg(lit.) |
| Density | 1.157 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.465(lit.) |
| Flash point | >230 °F |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly) |
| Physical state | Oil |
| Color | Clear Colourless to Light Yellow |
| 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 |
| SMILES | C(OC)(=O)CCCCCCCCCCBr |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 |
| Personal protective equipment (PPE) | Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 2915.90.5050 |
| Storage class | 10 - Combustible liquids |
Safety & Regulations
| Personal protective equipment (PPE) | Eyeshields, Gloves |
|---|---|
| Water hazard class (WGK) | 3 |
| Customs code | 2915.90.5050 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Storage class | 10 - Combustible liquids |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 |
Applications & Uses
Uses
Methyl 11-bromoundecanoate can be used as a reactant to synthesize: Methyl 11-(2,5-dibromophenoxy)undecanoate, which is employed as a precursor to prepare acetylenic cyclophanes. Methyl 11-[(1-phenyl-1H-tetrazol-5-yl)thio]undecanoate, a key intermediate applicable in the synthesis of emmyguyacins side chain.Betain derivatives of 11-bromoundecanoic acid, as potential microbial agents.