HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Hydroxy-4-nitrobenzoic acid
4-NITRO-3-HYDROXYBENZOIC ACID · 3H 4N BA · C7H5NO5 · RARECHEM AL BE 0673 · Tafamidis Impurity 1 · 4-nitro-3-oxidobenzoate · 3-Carboxy-6-nitrophenol · 3-Hydroxy-4-nitrobenzoic
Identifiers & Physical Properties
| CAS No. | 619-14-7 |
|---|---|
| Molecular formula | C7H5NO5 |
| Average molar mass | 183.12 g/mol |
| Monoisotopic mass | 183.01677226 g/mol |
| SMILES | O=C(O)c1ccc([N+](=O)[O-])c(O)c1 |
| InChIKey | XLDLRRGZWIEEHT-UHFFFAOYSA-N |
| PubChem CID | 69265 |
| EC No. | 210-580-9 |
| DTXSID | DTXSID20210922 |
Chemical & Physical Properties
| XLogP | 2 |
|---|---|
| Topological polar surface area | 103 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 1 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 223 |
| LogP (partition coefficient) | 1.98 |
| Melting point | 229-231 °C (lit.) |
| Boiling point | 316.77°C (rough estimate) |
| Density | 1.6074 (rough estimate) |
| Refractive index | 1.6280 (estimate) |
| Storage conditions | Inert atmosphere,Room Temperature |
| Solubility | 1.08g/l (calculated)insoluble |
| Physical state | Powder |
| pKa (acidity coefficient) | 3.30±0.10(Predicted) |
| Color | Yellow to brown |
| BRN | 2107564 |
| InChI | InChI=1S/C7H5NO5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11) |
| InChIKey | XLDLRRGZWIEEHT-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C([N+]([O-])=O)C(O)=C1 |
| CAS DataBase Reference | 619-14-7(CAS DataBase Reference) |
| FDA UNII | SSB8FKU365 |
| NIST Chemistry Reference | 3-Hydroxy-4-nitrobenzoic acid(619-14-7) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313 |
| 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 |
| Hazard Note | Irritant |
| Customs code | 29182990 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2 |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | WarningH302 (15.9%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 63 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Chemical: Benzoic acid, 3-hydroxy-4-nitro-Status: Active Update: 27-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26644 |
| Hazard Classes and Categories | Acute Tox. 4 (15.9%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29182990 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| hazard_note | Irritant |
| Safety statements (S) | 26-36 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H319 |
| REACH registrations | Active |
| Hazard class | Eye Irrit. 2Skin Irrit. 2 |
| GHS precautionary statements | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313 |
Applications & Uses
Uses
3-Hydroxy-4-nitrobenzoic acid is a compound that is capable of inhibiting chloroplast development in linseed and oat seedlings. 3-Hydroxy-4-nitrobenzoic acid also exhibits inhibitory effects on Ras proteins, making them potentially useful compounds in treating cancer.