Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3-Cyanophenyl isothiocyanate
3-Cyanophenyl isothiocyanate · Benzonitrile, 3-isothiocyanato- · 3-Cyanophenyl isothiocyate, 99% · 3-Cyanophenyl isothiocyanate 98% · 5-methyl-2-oxo-N2-(phenylmethyl)-1,3,2$l^{5}-dioxaphosphorinane-2,5-diamine
식별자 및 물리적 특성
| CAS No. | 3125-78-8 |
|---|---|
| 분자식 | C8H4N2S |
| 평균 분자량 | 160.2 g/mol |
| 단동위원소 질량 | 160.00951913 g/mol |
| SMILES | N#Cc1cccc(N=C=S)c1 |
| InChIKey | UXCYPHCFQAFVFH-UHFFFAOYSA-N |
| PubChem CID | 76578 |
| EC No. | 625-819-6 |
| DTXSID | DTXSID50185179 |
화학 및 물리적 성질
| XLogP | 3.1 |
|---|---|
| 극성 표면적 | 68.2 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 221 |
| LogP(분배 계수) | 3.13 |
| 녹는점 | 64-66 °C(lit.) |
| 끓는 점 | 303.1±25.0 °C(Predicted) |
| 밀도 | 1.2628 (rough estimate) |
| 굴절률 | 1.6000 (estimate) |
| 저장 조건 | 2-8°C |
| 용해도 | 102.7mg/L(25℃) |
| BRN | 2803099 |
| InChI | 1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H |
| InChIKey | UXCYPHCFQAFVFH-UHFFFAOYSA-N |
| SMILES | S=C=Nc1cccc(c1)C#N |
안전 및 규제
| GHS 분류 | DangerH302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.7%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | UN 1759 8/PG 3 |
| 관세 코드 | 29309090 |
| 위험 문구(R) | 20/21/22-34-42 |
| 위험 표시 | C,T |
| 안전 문구(S) | 22-26-36/37/39-45 |
| 포장분류 | III |
| 위험 등급 | 8Acute Tox. 4 OralResp. Sens. 1Skin Corr. 1BSkin Sens. 1 |
| 저장 분류 | 8A - Combustible corrosive hazardous materials |
용도
용도
3-Cyanophenyl isothiocyanate may be used in the synthesis of ((3-cyanophenyl)amino)((2-phenylethyl)amino)methane- 1-thione and N-((3-cyanophenyl)carbamothioyl)benzimidamide.
일반 설명
3-Cyanophenyl isothiocyanate, also known as 3-isothiocyanatobenzonitrile, is an organic building block containing an isocyanate group Its freezing point, density and refractive index have been reported.