HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Bromododecanoic acid
2-BROMOLAURIC ACID · 2-bromododecanoate · 2-bromo-dodecanoicaci · 2-Bromolauric acid,98% · 2-Bromododecanoic acid · Dodecanoic acid, 2-bromo- · 2-Bromododecanoic acid >=98.0% · 2-Bromolauric acid2-Bromododecanoic acid
Identifiers & Physical Properties
| CAS No. | 111-56-8 |
|---|---|
| Molecular formula | C12H23BrO2 |
| Average molar mass | 279.21 g/mol |
| Monoisotopic mass | 278.08814208 g/mol |
| SMILES | CCCCCCCCCCC(Br)C(=O)O |
| InChIKey | HXKXBCBZXXQPPD-UHFFFAOYSA-N |
| PubChem CID | 66980 |
| EC No. | 203-882-7 |
| DTXSID | DTXSID60870463 |
Chemical & Physical Properties
| XLogP | 5.7 |
|---|---|
| Topological polar surface area | 37.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 10 |
| Heavy atoms | 15 |
| Formal charge | 0 |
| Complexity | 160 |
| Lipids | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Halogenated fatty acids [FA0109] |
| Melting point | 30-32 °C |
| Boiling point | 157-159 °C (2 mmHg) |
| Density | 1.2688 (rough estimate) |
| Refractive index | 1.4820 (estimate) |
| Storage conditions | 2-8°C |
| Solubility | methanol: soluble1g/10 mL, clear, colorless |
| pKa (acidity coefficient) | 2.97±0.21(Predicted) |
| Physical state | solid |
| BRN | 1774990 |
| InChI | 1S/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3,(H,14,15) |
| InChIKey | HXKXBCBZXXQPPD-UHFFFAOYSA-N |
| SMILES | CCCCCCCCCCC(Br)C(O)=O |
| EPA Substance Registry System | Dodecanoic acid, 2-bromo- (111-56-8) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P302+P352-P321-P405-P501a-P261-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36 |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Chemical: Dodecanoic acid, 2-bromo- |
| Other safety information | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P302+P352-P321-P405-P501a-P261-P305+P351+P338 |
Applications & Uses
Uses
2-Bromododecanoic acid was used in the synthesis of carboxylic amphoteric surfactants containing ether tertiary amino and carboxylic groups. It was also used in the synthesis of C12-lipoamino acid.