HuagongsheHuagongshe Chemistry Print Report · For research reference only
Bromoacetic acid-1-13C
Bromoacetic-1-13C acid · bromoacetic-1-C13-acid · BROMOACETIC ACID (1-13C) · Bromoacetic acid-1-13C · Monobromoacetic Acid-1-13C Solution, 1000 mg/L
Identifiers & Physical Properties
| CAS No. | 57858-24-9 |
|---|---|
| Molecular formula | C2H3BrO2 |
| Average molar mass | 139.94 g/mol |
| Monoisotopic mass | 138.935 g/mol |
| SMILES | O=[13C](O)CBr |
| InChIKey | KDPAWGWELVVRCH-VQEHIDDOSA-N |
| PubChem CID | 10678317 |
| DTXSID | DTXSID00443312 |
Chemical & Physical Properties
| XLogP | 0.4 |
|---|---|
| Topological polar surface area | 37.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 5 |
| Formal charge | 0 |
| Complexity | 42.9 |
| Melting point | 47-49 °C(lit.) |
| Boiling point | 208 °C(lit.) |
| Flash point | >230 °F |
| Solubility | Chloroform (Slightly), Methanol (Slightly) |
| Physical state | Low-Melting Solid |
| Color | Colourless to Off-White |
| Stability | Hygroscopic |
| InChI | 1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/i2+1 |
| InChIKey | KDPAWGWELVVRCH-VQEHIDDOSA-N |
| SMILES | O[13C](=O)CBr |
| UNSPSC Code | 12352202 |
| CAS Number Unlabeled | 79-08-3 |
| GHS pictogram | GHS05, GHS06, GHS09 |
| Signal word | Danger |
| GHS hazard statements | H301+H311+H331-H314-H317-H400 |
| GHS precautionary statements | P261-P273-P280-P301+P310-P305+P351+P338-P310 |
| Hazard symbols | T,C,N |
| Risk statements (R) | 23/24/25-35-50-43 |
| Safety statements (S) | 26-36/37/39-45-61 |
| UN transport number | UN 3425 8/PG 2 |
| Water hazard class (WGK) | 2 |
| Hazard class | 8Acute Tox. 2 OralAcute Tox. 3 DermalAcute Tox. 3 InhalationAquatic Acute 1Eye Dam. 1Skin Corr. 1ASkin Sens. 1 |
| Packing group | II |
| Storage class | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Safety & Regulations
| Water hazard class (WGK) | 2 |
|---|---|
| UN transport number | UN 3425 8/PG 2 |
| Risk statements (R) | 23/24/25-35-50-43 |
| Signal word | Danger |
| GHS pictogram | GHS05, GHS06, GHS09 |
| Hazard symbols | T,C,N |
| Safety statements (S) | 26-36/37/39-45-61 |
| Hazard class | 8Acute Tox. 2 OralAcute Tox. 3 DermalAcute Tox. 3 InhalationAquatic Acute 1Eye Dam. 1Skin Corr. 1ASkin Sens. 1 |
| Storage class | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
| Packing group | II |
| GHS hazard statements | H301+H311+H331-H314-H317-H400 |
| GHS precautionary statements | P261-P273-P280-P301+P310-P305+P351+P338-P310 |
Applications & Uses
Uses
BroMoacetic-1-13C Acid is a relatively strong alkylating agent as well as a versatile building block used very commonly in organic synthesis. Bromoacetic acid has been shown to reversibly inhibit human erythrocyte carbonic anhydrase B.