Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
HCID 2332생성일: 2026년 10월 27일
Benzamidine
.beta.-allo-2-Octulopyranose, 2,7-anhydro-1,4,8-trideoxy-5-O-(phenylmethyl)- · β-allo-2-Octulopyranose, 2,7-anhydro-1,4,8-trideoxy-5-O-(phenylmethyl)- (9CI)
https://huagongshe.com/ko/chemical/2332
식별자 및 물리적 특성
| CAS No. | 123920-06-9 |
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| 분자식 | C7H8N2 |
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| 평균 분자량 | 120.15 g/mol |
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| 단동위원소 질량 | 120.06874826 g/mol |
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| SMILES | N=C(N)c1ccccc1 |
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| InChIKey | PXXJHWLDUBFPOL-UHFFFAOYSA-N |
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| PubChem CID | 2332 |
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| ChEMBL | CHEMBL20936 |
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| ChEBI | CHEBI:41033 |
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| EC No. | 210-546-3 |
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| DTXSID | DTXSID8045012 |
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화학 및 물리적 성질
| XLogP | 0.7 |
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| 극성 표면적 | 49.9 |
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| 수소 결합 공여자 수 | 2 |
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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 | 9 |
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| 형식 전하 | 0 |
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| 복잡도 | 103 |
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| 용해도 | >18 [ug/mL] (The mean of the results at pH 7.4) |
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| Ionization Efficiency | Positive3.472.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
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| Collision Cross Section | 124.7 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID9044401]125.0 Ų [M+H]+ [CCS Type: DTIonization: ESI+ |
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| 끓는 점 | 387.6±42.0 °C(Predicted) |
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| 밀도 | 1.20±0.1 g/cm3(Predicted) |
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| pKa(산도 계수) | 14.51±0.70(Predicted) |
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안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (54.4%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (54.4%): 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 90 reports by companies from 4 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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| 규제 정보 | .beta.-allo-2-Octulopyranose, 2,7-anhydro-1,4,8-trideoxy-5-O-(phenylmethyl)-: Does not have an individual approval but may be used under an appropriate group standardBenzenecarboximidamide: Does not have an individual approval but may be used under an appropriate group standard |
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| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (54.4%)Eye Irrit. 2 (100%)STOT SE 3 (54.4%) |
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