Identifiers & Physical Properties
| CAS No. | 101772-05-8 |
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| Molecular formula | C9H8N2 |
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| Average molar mass | 144.17 g/mol |
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| SMILES | Nc1ccc2ccccc2n1 |
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| InChIKey | GCMNJUJAKQGROZ-UHFFFAOYSA-N |
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| ChEMBL | CHEMBL61236 |
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| ChEBI | CHEBI:184668 |
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| EC No. | 209-458-8 |
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Chemical & Physical Properties
| XLogP | 1.9 |
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| Topological polar surface area | 38.9 |
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| Hydrogen bond donors | 1 |
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| Hydrogen bond acceptors | 2 |
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| Rotatable bonds | 0 |
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| Heavy atoms | 11 |
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| Formal charge | 0 |
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| Complexity | 136 |
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| LogP (partition coefficient) | 1.87 |
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| Melting point | 131.5 - 132.5 °C |
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| Physical Description | Solid |
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Safety & Regulations
| GHS classification | DangerH302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (95.3%) |
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