식별자 및 물리적 특성
| CAS No. | 18992-85-3 |
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| 분자식 | C13H11NO |
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| 평균 분자량 | 197.23 g/mol |
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| 단동위원소 질량 | 197.08406397 g/mol |
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| SMILES | COc1ccc2[nH]c3ccccc3c2c1 |
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| InChIKey | BISIQSCKDZYPLR-UHFFFAOYSA-N |
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| PubChem CID | 519621 |
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| ChEMBL | CHEMBL1173769 |
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| ChEBI | CHEBI:105806 |
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| EC No. | 810-225-3 |
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| DTXSID | DTXSID80334092 |
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| 현지명 | 3-메톡시-9H-카바졸 |
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화학 및 물리적 성질
| XLogP | 3.7 |
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| 극성 표면적 | 25 |
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| 수소 결합 공여자 수 | 1 |
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| 수소 결합 수용자 수 | 1 |
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| 회전 가능 결합 수 | 1 |
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| 무거운 원자 수 | 15 |
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| 형식 전하 | 0 |
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| 복잡도 | 231 |
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| 녹는점 | 138-139 °C |
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| 끓는 점 | 392.2±15.0 °C(Predicted) |
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| 밀도 | 1.232±0.06 g/cm3(Predicted) |
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| pKa(산도 계수) | 17.55±0.30(Predicted) |
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| 물리적 상태 | Solid |
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| 색상 | White to off-white |
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| InChI | InChI=1S/C13H11NO/c1-15-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-8,14H,1H3 |
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| InChIKey | BISIQSCKDZYPLR-UHFFFAOYSA-N |
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| SMILES | N1C2=C(C=CC=C2)C2=C1C=CC(OC)=C2 |
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안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 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%)Acute Tox. 4 (66.7%) |
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| 관세 코드 | 2933998090 |
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| 위험 등급 | IRRITANT |
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