HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Chloro-5-nitrobenzonitrile
2-chlor-5-nitrobenzonitril · 2-chlor-5-nitrobenzonitrile · 4-Chloro-3-cyanonitrobenzene · 2-chloro-5-nitro-benzonitril · 2-CHLORO-5-NITROBENZONITRILE · 5-Nitro-2-chlorobenzonitrile · 2-Chloro-5-nitrobenzenenitrile · BENZONITRILE, 2-CHLORO-5-NITRO-
Identifiers & Physical Properties
| CAS No. | 16588-02-6 |
|---|---|
| Molecular formula | C7H3ClN2O2 |
| Average molar mass | 182.56 g/mol |
| Monoisotopic mass | 181.98830502 g/mol |
| SMILES | N#Cc1cc([N+](=O)[O-])ccc1Cl |
| InChIKey | ZGILLTVEEBNDOB-UHFFFAOYSA-N |
| PubChem CID | 85504 |
| ChEMBL | CHEMBL52706 |
| EC No. | 240-643-6 |
| DTXSID | DTXSID70937137 |
Chemical & Physical Properties
| XLogP | 2.2 |
|---|---|
| Topological polar surface area | 69.6 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 0 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 229 |
| Melting point | 105-107 °C (lit.) |
| Boiling point | 122 °C / 0.6mmHg |
| Density | 1.6133 (rough estimate) |
| Refractive index | 1.5557 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | powder to crystal |
| Color | White to Orange to Green |
| BRN | 1818642 |
| InChI | InChI=1S/C7H3ClN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H |
| InChIKey | ZGILLTVEEBNDOB-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC([N+]([O-])=O)=CC=C1Cl |
| CAS DataBase Reference | 16588-02-6(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H312+H332-H315-H319-H335 |
| GHS precautionary statements | P261-P264-P280-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 |
| Safety statements (S) | 26-37/39-36 |
| UN transport number | 3276 |
| Water hazard class (WGK) | 3 |
| RTECS number | DI3040000 |
| Hazard class | IRRITANTAcute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Customs code | 29269090 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH312 (87%): Harmful in contact with skin [Warning Acute toxicity, dermal]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, 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 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%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| RTECS number | DI3040000 |
| UN transport number | 3276 |
| Customs code | 29269090 |
| Risk statements (R) | 20/21/22-36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn,Xi |
| Safety statements (S) | 26-37/39-36 |
| Hazard class | IRRITANTAcute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H312+H332-H315-H319-H335 |
| GHS precautionary statements | P261-P264-P280-P302+P352+P312-P304+P340+P312-P305+P351+P338 |
Applications & Uses
Uses
2-Chloro-5-nitrobenzonitrile was used in online detection of rat glutathione S-transferase P1-specific inhibitors by high-resolution screening technology.
General Description
2-Chloro-5-nitrobenzonitrile effectively conjugates with rat glutathione S-transferase (GST) isoenzymes and is an alternative model substrate in GST-research.