HuagongsheHuagongshe Chemistry Print Report · For research reference only
Methyl 6-Bromohexanoate
Bromo-6-methylaniline · Methyl 6-bromocaproate · METHYL 6-BROMOHEXANOATE · 6-Methyl broMide has been · 6-bromo-2-methylhexanoate · 6-bromoacetate methyl ester · Methyl 6-bromohexanoate 98% · Methyl 6-bromohexanoate, 96+%
Identifiers & Physical Properties
| CAS No. | 14273-90-6 |
|---|---|
| Molecular formula | C7H13BrO2 |
| Average molar mass | 209.08 g/mol |
| Monoisotopic mass | 208.00989176 g/mol |
| SMILES | COC(=O)CCCCCBr |
| InChIKey | KYLVAMSNNZMHSX-UHFFFAOYSA-N |
| PubChem CID | 4170292 |
| EC No. | 604-307-6 |
| DTXSID | DTXSID60400224 |
Chemical & Physical Properties
| XLogP | 1.9 |
|---|---|
| Topological polar surface area | 26.3 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 6 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 93.6 |
| Boiling point | 150°C/50mmHg |
| Density | 1.316 |
| Refractive index | 1.46 |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | Liquid |
| Color | Clear colorless to pale yellow |
| InChI | InChI=1S/C7H13BrO2/c1-10-7(9)5-3-2-4-6-8/h2-6H2,1H3 |
| InChIKey | KYLVAMSNNZMHSX-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)CCCCCBr |
| CAS DataBase Reference | 14273-90-6(CAS DataBase Reference) |
| GHS pictogram | GHS07,GHS05 |
| Signal word | Warning |
| GHS hazard statements | H314-H315-H318-H335 |
| GHS precautionary statements | P271-P260-P280 |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-37/39 |
| Hazard Note | Irritant |
| Customs code | 29159000 |
Safety & Regulations
| GHS classification | DangerH315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (97.7%) |
| Customs code | 29159000 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07,GHS05 |
| Hazard symbols | Xi |
| hazard_note | Irritant |
| Safety statements (S) | 26-37/39 |
| GHS hazard statements | H314-H315-H318-H335 |
| GHS precautionary statements | P271-P260-P280 |
Applications & Uses
Uses
Methyl 6-bromohexanoate serves as an alkylating reagent that reacts with dimethyl iminodiacetate in dry acetonitrile under nitrogen to afford the IDA triester[6]. It also acts as an alkylating agent in the preparation of pyrimidine-based hydroxamic acids, where 2-(alkylthio)pyrimidin-4(3H)-ones are alkylated with the ester and the resulting esters are converted to hydroxamic acids by aminolysis with hydroxylamine[7].