식별자 및 물리적 특성
| CAS No. | 32075-31-3 |
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| 분자식 | C6H5NO2 |
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| 평균 분자량 | 123.11 g/mol |
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| 단동위원소 질량 | 123.0320284 g/mol |
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| SMILES | O=C(O)c1ccccn1 |
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| InChIKey | SIOXPEMLGUPBBT-UHFFFAOYSA-N |
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| PubChem CID | 1018 |
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| ChEMBL | CHEMBL72628 |
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| ChEBI | CHEBI:28747 |
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| EC No. | 202-719-7 |
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| DTXSID | DTXSID7031903 |
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| 현지명 | 니코가몰 |
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화학 및 물리적 성질
| XLogP | 0.8 |
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| 극성 표면적 | 50.2 |
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| 수소 결합 공여자 수 | 1 |
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| 수소 결합 수용자 수 | 3 |
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| 회전 가능 결합 수 | 1 |
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| 무거운 원자 수 | 9 |
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| 형식 전하 | 0 |
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| 복잡도 | 114 |
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| 물질 분류 | Nitrogen Compounds -> Pyridines |
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| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
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| SpringerMaterials Properties | Chemical shift |
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| LogP(분배 계수) | 0.72-1.0 |
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| 용해도 | 960 mg/mL at 20 °C>18.5 [ug/mL] (The mean of the results at pH 7.4) |
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| 녹는점 | 136.5 °C |
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| 증기압 | 0.00789 [mmHg] |
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| Physical Description | White or off-white crystalline powder[MSDSonline]Solid |
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| Dissociation Constants | 0.99 |
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안전 및 규제
| GHS 분류 | DangerH302 (93.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 179 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 규제 정보 | Chemical: 2-Pyridinecarboxylic acidStatus: Active Update: 03-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/241002-Pyridinecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard |
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| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
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| 유해성 요약 | An eye irritant[eChemPortal: ERMA] An irritant[MSDSonline] See Pyridine. |
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| Hazard Classes and Categories | Acute Tox. 4 (93.9%) |
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| Protective Action Criteria (PAC) | 1.2 [mg/m3]13 [mg/m3]78 [mg/m3] |
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