Identifiers & Physical Properties
| CAS No. | 110955-69-6 |
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| Molecular formula | C5H8N2 |
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| Average molar mass | 96.13 g/mol |
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| Monoisotopic mass | 96.06874826 g/mol |
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| SMILES | CNn1cccc1 |
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| InChIKey | XDBORIMSNLCXQK-UHFFFAOYSA-N |
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| PubChem CID | 14232103 |
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| EC No. | 114-116-5 |
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Chemical & Physical Properties
| XLogP | 1.1 |
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| Topological polar surface area | 17 |
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| Hydrogen bond donors | 1 |
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| Hydrogen bond acceptors | 1 |
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| Rotatable bonds | 1 |
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| Heavy atoms | 7 |
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| Formal charge | 0 |
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| Complexity | 48 |
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Safety & Regulations
| GHS classification | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
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| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
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