2,4,6-Tribromo-3-hydroxybenzoic acid
TBHBA · RARECHEM AL BE 1488 · 2,4,6-Tribromo-3-hyd · LABOTEST-BB LT00452434 · TBHBA)2,4,6-TribroMo-3-hydrox · 2,4,6-tribromo-3-hydroxybenzoate · 3-Hydroxy-2,4,6-tribromobenzoicaci · 2,4,6-tribromo-3-hydroxy-benzoicaci
Identifiers & Physical Properties
| CAS No. | 14348-40-4 |
|---|---|
| Molecular formula | C7H3Br3O3 |
| Average molar mass | 374.81 g/mol |
| Monoisotopic mass | 371.76323026 g/mol |
| SMILES | O=C(O)c1c(Br)cc(Br)c(O)c1Br |
| InChIKey | YDBHVMTTYXWHLI-UHFFFAOYSA-N |
| PubChem CID | 151915 |
| EC No. | 619-514-7 |
| DTXSID | DTXSID20162437 |
Chemical & Physical Properties
| XLogP | 4.3 |
|---|---|
| Topological polar surface area | 57.5 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 211 |
| Melting point | 145-148 °C (lit.) |
| Boiling point | 121°C (rough estimate) |
| Density | 2.3705 (rough estimate) |
| Refractive index | 1.5438 (estimate) |
| Storage conditions | Keep in dark place,Inert atmosphere,Room temperature |
| pKa (acidity coefficient) | 1.15±0.10(Predicted) |
| Physical state | Crystals |
| Color | White |
| Solubility | insoluble |
| BRN | 2844497 |
| InChI | InChI=1S/C7H3Br3O3/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1,11H,(H,12,13) |
| InChIKey | YDBHVMTTYXWHLI-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=C(Br)C=C(Br)C(O)=C1Br |
| CAS DataBase Reference | 14348-40-4(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302+H312+H332-H315-H319-H335 |
| GHS precautionary statements | P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xn,Xi |
| Risk statements (R) | 20/21/22-36/37/38-20/22 |
| Safety statements (S) | 26-36-37/39 |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANTAcute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Customs code | 29182900 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29182900 |
| Risk statements (R) | 20/21/22-36/37/38-20/22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn,Xi |
| Safety statements (S) | 26-36-37/39 |
| Hazard class | IRRITANTAcute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H302+H312+H332-H315-H319-H335 |
| GHS precautionary statements | P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338 |
Applications & Uses
Description
TBHBA (2,4,6-Tribromo-3-hydroxybenzoic acid; 3-Hydroxy-2,4,6-tribromobenzoic acid) is produced by reacting with 4-aminoantipyrine (4-AA) or 3-methylbenzothiazole in the presence of hydrogen peroxide and peroxidase. Oxidative coupling reaction of methylone hydrazone (MBTH) to form highly stable dyes.
Uses
TBHBA (2,4,6-Tribromo-3-hydroxybenzoic acid) is produced by reacting with 4-aminoantipyrine (4-AA) or 3-methylbenzothiazole in the presence of hydrogen peroxide and peroxidase. Oxidative coupling reaction of methylone hydrazone (MBTH) to form highly stable dyes.