HuagongsheHuagongshe Chemistry Print Report · For research reference only
Benzoic acid, 4-nitro-, hydrazide
4-NITROBENZOHYDRAZIDE · Inhd18 · Nsc 9804 · AKOS B016226 · AKOS BBS-00001033 · P-NITROBENZHYDRAZIDE · 4-Nitrobenzhydrazide · P-NITROBENZOHYDRAZIDE
Identifiers & Physical Properties
| CAS No. | 636-97-5 |
|---|---|
| Molecular formula | C7H7N3O3 |
| Average molar mass | 181.15 g/mol |
| Monoisotopic mass | 181.04874108 g/mol |
| SMILES | NNC(=O)c1ccc([N+](=O)[O-])cc1 |
| InChIKey | FKZXYJYTUSGIQE-UHFFFAOYSA-N |
| PubChem CID | 3693744 |
| ChEMBL | CHEMBL122072 |
| ChEBI | CHEBI:66928 |
| EC No. | 211-271-1 |
| DTXSID | DTXSID2060913 |
Chemical & Physical Properties
| XLogP | 0.3 |
|---|---|
| Topological polar surface area | 101 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 1 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 206 |
| LogP (partition coefficient) | 0.35 |
| Melting point | 210-214 °C |
| Boiling point | 292.97°C (rough estimate) |
| Density | 1.3539 (rough estimate) |
| Refractive index | 1.5860 (estimate) |
| Solubility | acetone: soluble0.5g/10 mL, clear, yellow |
| pKa (acidity coefficient) | 2.77, 11.17(at 25℃) |
| Physical state | crystals |
| Color | Yellow |
| PH Range | Colorless (8.2) to yellow (9.5) |
| λmax | 267nm |
| BRN | 519882 |
| Major applications | corrosion inhibitor, disinfectant, cosmetics, paints toothpaste, mouthwash, antifungal agent, inhibit fibrosis, antituberculosis agent |
| InChI | 1S/C7H7N3O3/c8-9-7(11)5-1-3-6(4-2-5)10(12)13/h1-4H,8H2,(H,9,11) |
| InChIKey | FKZXYJYTUSGIQE-UHFFFAOYSA-N |
| SMILES | NNC(=O)c1ccc(cc1)[N+]([O-])=O |
| CAS DataBase Reference | 636-97-5(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | AZ8HT8UU5S |
| EPA Substance Registry System | 4-Nitrobenzoylhydrazine (636-97-5) |
| UNSPSC Code | 12352100 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338-P280a-P304+P340-P405-P501a |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xn,Xi |
| Risk statements (R) | 36/37/38-20/21/22 |
| Safety statements (S) | 36/37/39-26-37/39 |
| Water hazard class (WGK) | 3 |
| RTECS number | DH5670000 |
| TSCA inventory status | TSCA listed |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Customs code | 29280000 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| RTECS number | DH5670000 |
| Customs code | 29280000 |
| Risk statements (R) | 36/37/38-20/21/22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn,Xi |
| Safety statements (S) | 36/37/39-26-37/39 |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338-P280a-P304+P340-P405-P501a |
Applications & Uses
Uses
4-Nitrobenzoic hydrazide has been used as internal standard in determination of isoniazid in human plasma by LC-MS/MS method.