HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Bromoisonicotinic acid
3-BROMOPYRIDINE-4-CARBOXYLIC ACID · 3-BROMO-4-PYRIDINECARBOXYLIC ACID · IFLAB-BB F1957-0038 · Dry Vitamin E Acetate · 3-Bromoisonicotinicaci · -Bromoisonicotinic acid · (2-azanylphenyl)methanol · 3-BROMOISONICOTINIC ACID
Identifiers & Physical Properties
| CAS No. | 13959-02-9 |
|---|---|
| Molecular formula | C6H4BrNO2 |
| Average molar mass | 202.01 g/mol |
| Monoisotopic mass | 200.94254047 g/mol |
| SMILES | O=C(O)c1ccncc1Br |
| InChIKey | AVXWWBFBRTXBRM-UHFFFAOYSA-N |
| PubChem CID | 817972 |
| EC No. | 675-789-3 |
| DTXSID | DTXSID60355886 |
Chemical & Physical Properties
| XLogP | 1.1 |
|---|---|
| Topological polar surface area | 50.2 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 140 |
| Melting point | 237-238 |
| Boiling point | 403.1±30.0 °C(Predicted) |
| Density | 1.813±0.06 g/cm3(Predicted) |
| Flash point | 197. |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (acidity coefficient) | 0.60±0.10(Predicted) |
| Physical state | solid |
| Color | Off-white |
| InChI | InChI=1S/C6H4BrNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10) |
| InChIKey | AVXWWBFBRTXBRM-UHFFFAOYSA-N |
| SMILES | C1=NC=CC(C(O)=O)=C1Br |
| CAS DataBase Reference | 13959-02-9(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P264-P270-P301+P312-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Hazard symbols | Xi,Xn |
| Risk statements (R) | 36/37/38-22 |
| Safety statements (S) | 26-36/37/39-22 |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANTAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Customs code | 2933399990 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (87%) |
| Water hazard class (WGK) | 3 |
| Customs code | 2933399990 |
| Risk statements (R) | 36/37/38-22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi,Xn |
| Safety statements (S) | 26-36/37/39-22 |
| Hazard class | IRRITANTAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P264-P270-P301+P312-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
3-Bromoisonicotinic acid, as the most important intermediate in isonicotinic acid derivatives, is mainly used in the manufacture of anti-tuberculosis drugs, but also in the synthesis of amides, hydrazides, esters and other derivatives.