HuagongsheHuagongshe Chemistry Print Report · For research reference only
Bromoterephthalic acid
BROMOTEREPHTHALIC ACID · DK7274 · 2-BromoterephthaL · 2-BroMoterephthalic · LABOTEST-BB LT00454996 · 2-BROMOTEREPHTHALIC ACID · 2-Bromotetraphenylquinone · Bromoterephthalic Acid >2-Bromoterephthalicacid,97%
Identifiers & Physical Properties
| CAS No. | 586-35-6 |
|---|---|
| Molecular formula | C8H5BrO4 |
| Average molar mass | 245.03 g/mol |
| Monoisotopic mass | 243.93712074 g/mol |
| SMILES | O=C(O)c1ccc(C(=O)O)c(Br)c1 |
| InChIKey | QPBGNSFASPVGTP-UHFFFAOYSA-N |
| PubChem CID | 68513 |
| EC No. | 209-572-8 |
| DTXSID | DTXSID50207320 |
Chemical & Physical Properties
| XLogP | 2.6 |
|---|---|
| Topological polar surface area | 74.6 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 2 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 228 |
| Melting point | 295-297 °C(lit.) |
| Boiling point | 421.6±40.0 °C(Predicted) |
| Density | 1.8281 (rough estimate) |
| Refractive index | 1.4490 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| pKa (acidity coefficient) | 2.44±0.10(Predicted) |
| Physical state | powder to crystal |
| Color | White to Light yellow |
| Solubility | Soluble in water. |
| BRN | 2616163 |
| InChI | InChI=1S/C8H5BrO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13) |
| InChIKey | QPBGNSFASPVGTP-UHFFFAOYSA-N |
| SMILES | C1(C(O)=O)=CC=C(C(O)=O)C=C1Br |
| CAS DataBase Reference | 586-35-6(CAS DataBase Reference) |
| FDA UNII | 7D55SB5C2G |
| UNSPSC Code | 12352106 |
| NACRES | NA.23 |
| GHS pictogram | GHS06 |
| Signal word | Danger |
| GHS hazard statements | H301-H315-H319-H335 |
| GHS precautionary statements | P261-P264-P270-P301+P310-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges |
| Hazard symbols | T,C,Xi |
| Risk statements (R) | 25-36/37/38 |
| Safety statements (S) | 26-36-45-37/39 |
| UN transport number | UN 2811 6.1/PG 3 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Corrosive |
| Hazard class | 6.1Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Customs code | 29173919 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Safety & Regulations
| GHS classification | DangerH301 (83.3%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (83.3%) |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges |
| Water hazard class (WGK) | 3 |
| UN transport number | UN 2811 6.1/PG 3 |
| Customs code | 29173919 |
| Risk statements (R) | 25-36/37/38 |
| Signal word | Danger |
| GHS pictogram | GHS06 |
| Hazard symbols | T,C,Xi |
| hazard_note | Corrosive |
| Safety statements (S) | 26-36-45-37/39 |
| Hazard class | 6.1Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Target organs | Respiratory system |
| GHS hazard statements | H301-H315-H319-H335 |
| GHS precautionary statements | P261-P264-P270-P301+P310-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
2-Bromoterephthalic acid is used as a biochemical for proteomics research. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, dyes and agrochemicals.