식별자 및 물리적 특성
| CAS No. | 6104-59-2 |
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| 분자식 | C45H44N3NaO7S2 |
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| 평균 분자량 | 826 g/mol |
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| 단동위원소 질량 | 825.25183703 g/mol |
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| SMILES | CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3)cc2)cc1.[Na+] |
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| InChIKey | NKLPQNGYXWVELD-UHFFFAOYSA-M |
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| PubChem CID | 61365 |
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| ChEMBL | CHEMBL4279842 |
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| EC No. | 228-060-5 |
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| DTXSID | DTXSID80910613 |
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화학 및 물리적 성질
| 극성 표면적 | 159 |
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| 수소 결합 공여자 수 | 1 |
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| 수소 결합 수용자 수 | 9 |
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| 회전 가능 결합 수 | 13 |
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| 무거운 원자 수 | 58 |
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| 형식 전하 | 0 |
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| 복잡도 | 1,500 |
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| 물질 분류 | Dyes -> Di- and Triaryl Dyes |
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| Physical Description | Blue crystals[MSDSonline] |
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안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 53.8% (28 of 52) of all reports.WarningH302 (15.4%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 52 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 | Chemical: Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, hydroxide, inner salt, monosodium saltCoomassie Brilliant Blue R: Does not have an individual approval but may be used under an appropriate group standard |
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| 유해성 요약 | A skin, eye, and respiratory tract irritant[MSDSonline] |
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| Hazard Classes and Categories | Eye Irrit. 2 (23.1%) |
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