Identifiers & Physical Properties
| CAS No. | 271-42-1 |
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| Molecular formula | C7H6N2 |
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| Average molar mass | 118.14 g/mol |
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| SMILES | c1ccc2n[nH]cc2c1 |
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| InChIKey | BAXOFTOLAUCFNW-UHFFFAOYSA-N |
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| ChEMBL | CHEMBL86795 |
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| ChEBI | CHEBI:36669 |
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| EC No. | 205-978-4 |
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Chemical & Physical Properties
| XLogP | 1.8 |
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| Topological polar surface area | 28.7 |
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| Hydrogen bond donors | 1 |
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| Hydrogen bond acceptors | 1 |
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| Rotatable bonds | 0 |
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| Heavy atoms | 9 |
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| Formal charge | 0 |
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| Complexity | 103 |
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| Chemical classes | Nitrogen Compounds -> Other Nitrogen Rings |
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| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
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| LogP (partition coefficient) | 1.82 |
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| Vapor pressure | 0.00148 [mmHg] |
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| Physical Description | Solid[Merck Index] White crystalline powder[Alfa Aesar MSDS] |
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| Ionization Efficiency | Positive3.042.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
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| Boiling point | 134.7±13.0 °C(Predicted) |
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| Density | 1.242±0.06 g/cm3(Predicted) |
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| Storage conditions | Inert atmosphere,Room Temperature |
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| pKa (acidity coefficient) | 14.00±0.30(Predicted) |
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| Appearance | Off-white to light yellow Solid |
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| GHS pictogram | GHS02 |
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| Signal word | Danger |
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| GHS hazard statements | H228 |
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| GHS precautionary statements | P210-P240-P241-P280-P370+P378 |
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Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.WarningH315 (75%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazards summary | May cause irritation[Alfa Aesar MSDS] See Benzydamine hydrochloride. |
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| Hazard Classes and Categories | Skin Irrit. 2 (75%) |
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| Signal word | Danger |
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| GHS pictogram | GHS02 |
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| GHS hazard statements | H228 |
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| GHS precautionary statements | P210-P240-P241-P280-P370+P378 |
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