식별자 및 물리적 특성
| CAS No. | 25247-63-6 |
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| 분자식 | C4H4N2 |
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| 평균 분자량 | 80.09 g/mol |
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| 단동위원소 질량 | 80.03744813 g/mol |
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| SMILES | c1cncnc1 |
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| InChIKey | CZPWVGJYEJSRLH-UHFFFAOYSA-N |
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| PubChem CID | 9260 |
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| ChEMBL | CHEMBL15562 |
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| ChEBI | CHEBI:16898 |
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| EC No. | 206-026-0 |
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| DTXSID | DTXSID1051228 |
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화학 및 물리적 성질
| XLogP | -0.4 |
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| 극성 표면적 | 25.8 |
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| 수소 결합 공여자 수 | 0 |
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| 수소 결합 수용자 수 | 2 |
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| 회전 가능 결합 수 | 0 |
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| 무거운 원자 수 | 6 |
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| 형식 전하 | 0 |
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| 복잡도 | 32.5 |
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| 물질 분류 | Nitrogen Compounds -> Pyrimidines |
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| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
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| LogP(분배 계수) | -0.40-0.34 |
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| 용해도 | 1000 mg/mL at 25 °C |
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| 녹는점 | 22 °C |
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| 증기압 | 12.9 [mmHg] |
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| Physical Description | LiquidLiquid or solid with a penetrating odormp = 20-22 deg C[Merck Index] Clear, slightly brownish-yellow liquidHygroscopicmp = 19 deg C[Aldrich MSDS] |
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안전 및 규제
| GHS 분류 | DangerH226 (98.3%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P354+P338, P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 60 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 규제 정보 | Pyrimidine is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pyrimidine are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 13-11-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/11327 |
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| 유해성 요약 | FlammableMay cause irritation[Aldrich MSDS] |
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| Hazard Classes and Categories | Flam. Liq. 3 (98.3%) |
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