식별자 및 물리적 특성
| CAS No. | 111016-45-6 |
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| 분자식 | C10H10N2O |
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| 평균 분자량 | 174.2 g/mol |
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| 단동위원소 질량 | 174.07931295 g/mol |
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| SMILES | COc1ccc(-c2cn[nH]c2)cc1 |
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| InChIKey | ULHLFXBETPFBLH-UHFFFAOYSA-N |
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| PubChem CID | 3596751 |
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| EC No. | 845-588-7 |
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화학 및 물리적 성질
| XLogP | 1.8 |
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| 극성 표면적 | 37.9 |
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| 수소 결합 공여자 수 | 1 |
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| 수소 결합 수용자 수 | 2 |
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| 회전 가능 결합 수 | 2 |
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| 무거운 원자 수 | 13 |
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| 형식 전하 | 0 |
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| 복잡도 | 155 |
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| 녹는점 | 211-213 °C |
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| 끓는 점 | 374.7±35.0 °C(Predicted) |
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| 밀도 | 1.159±0.06 g/cm3(Predicted) |
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| 저장 조건 | Store at room temperature |
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| pKa(산도 계수) | 14.45±0.50(Predicted) |
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| 물리적 상태 | solid |
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| InChI | 1S/C10H10N2O/c1-13-10-4-2-8(3-5-10)9-6-11-12-7-9/h2-7H,1H3,(H,11,12) |
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| InChIKey | ULHLFXBETPFBLH-UHFFFAOYSA-N |
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| SMILES | COC1=CC=C(C=C1)C2=CNN=C2 |
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안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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. |
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| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (50%)Eye Irrit. 2A (50%)STOT SE 3 (50%) |
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| 수질 위해 등급(WGK) | WGK 3 |
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| 관세 코드 | 2933199090 |
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| 위험 등급 | Acute Tox. 4 Oral |
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| 저장 분류 | 11 - Combustible Solids |
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