HuagongsheHuagongshe Chemistry Print Report · For research reference only
(Nitromethyl)benzene
α-Nitrotoluene · Phenylnitromethane · Benzene, (nitromethyl)- · -Nitrotoluene · A-NITROTOLUENE · ALPHA-NITROTOLUENE · Nitrophenylmethane · (NITROMETHYL)BENZENE
Identifiers & Physical Properties
| CAS No. | 622-42-4 |
|---|---|
| Molecular formula | C7H7NO2 |
| Average molar mass | 137.14 g/mol |
| Monoisotopic mass | 137.04767847 g/mol |
| SMILES | O=[N+]([O-])Cc1ccccc1 |
| InChIKey | VLZLOWPYUQHHCG-UHFFFAOYSA-N |
| PubChem CID | 69321 |
| EC No. | 806-052-8 |
| DTXSID | DTXSID7074294 |
Chemical & Physical Properties
| XLogP | 1.8 |
|---|---|
| Topological polar surface area | 45.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 113 |
| Kovats Retention Index | 1152 |
| Melting point | 80.7 °C(Solv: ethanol (64-17-5)) |
| Boiling point | 251.96°C (rough estimate) |
| Density | 1.1596 |
| Refractive index | 1.5323 (estimate) |
| Storage conditions | 2-8°C |
| pKa (acidity coefficient) | 6.93±0.10(Predicted) |
| Physical state | oil |
| Color | Red to brown |
| BRN | 1100252 |
| InChI | 1S/C7H7NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2 |
| InChIKey | VLZLOWPYUQHHCG-UHFFFAOYSA-N |
| SMILES | [N+](=O)([O-])Cc1ccccc1 |
| FDA UNII | 623BM52N8A |
| EPA Substance Registry System | .alpha.-Nitrotoluene (622-42-4) |
| UNSPSC Code | 12352200 |
| NACRES | NA.22 |
| GHS pictogram | GHS06 |
| Signal word | Danger |
| GHS hazard statements | H301 |
| GHS precautionary statements | P301+P310 |
| Hazard symbols | T |
| Risk statements (R) | 20/21/22-36/37/38-25 |
| Safety statements (S) | 26-36/37/39-45 |
| UN transport number | UN 2811 6.1 / PGIII |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANT, TOXICAcute Tox. 3 Oral |
| Customs code | 29042020 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Safety & Regulations
| GHS classification | DangerH301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (97.6%) |
| Water hazard class (WGK) | 3 |
| UN transport number | UN 2811 6.1 / PGIII |
| Customs code | 29042020 |
| Risk statements (R) | 20/21/22-36/37/38-25 |
| Signal word | Danger |
| GHS pictogram | GHS06 |
| Hazard symbols | T |
| Safety statements (S) | 26-36/37/39-45 |
| Hazard class | IRRITANT, TOXICAcute Tox. 3 Oral |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| GHS hazard statements | H301 |
| GHS precautionary statements | P301+P310 |
Applications & Uses
Uses
(Nitromethyl)benzene is used in method for simultaneously measuring nitrogen and oxygen isotope compounds of natural nitrate and nitrite.