4-클로로벤지드릴 알코올
4-클로로벤지드릴알코올 · Chlorobenzhydrol · Cetirizine 4-Chlorobenzhydrol Impurity · AURORA KA-7061 · 4-CHLOROBENZHYDROL · Meclizine USP RC A · P-CHLORO BENZHYDROL · 4-Chlorobenzohydrol
식별자 및 물리적 특성
| CAS No. | 119-56-2 |
|---|---|
| 분자식 | C13H11ClO |
| 평균 분자량 | 218.68 g/mol |
| 단동위원소 질량 | 218.04984265 g/mol |
| SMILES | OC(c1ccccc1)c1ccc(Cl)cc1 |
| InChIKey | AJYOOHCNOXWTKJ-UHFFFAOYSA-N |
| PubChem CID | 8401 |
| ChEMBL | CHEMBL2251568 |
| ChEBI | CHEBI:35091 |
| EC No. | 204-333-4 |
| DTXSID | DTXSID50870472 |
| 현지명 | 4-클로로벤지드릴 알코올 |
화학 및 물리적 성질
| XLogP | 3.3 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 15 |
| 형식 전하 | 0 |
| 복잡도 | 181 |
| 녹는점 | 58-60 °C (lit.) |
| 끓는 점 | 150-151°C 2,6mm |
| 밀도 | 1.1178 (rough estimate) |
| 굴절률 | 1.5260 (estimate) |
| 인화점 | 150-151°C/2.6mm |
| 저장 조건 | 2-8°C |
| 용해도 | 불용성 |
| 물리적 상태 | solid |
| pKa(산도 계수) | 13.34±0.20(Predicted) |
| 색상 | 흰색에서 황백색까지 |
| 용해도 | 불용성 |
| BRN | 2050235 |
| InChI | 1S/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H |
| InChIKey | AJYOOHCNOXWTKJ-UHFFFAOYSA-N |
| SMILES | OC(c1ccccc1)c2ccc(Cl)cc2 |
| NIST | Benzenemethanol, 4-chloro-«alpha»-phenyl-(119-56-2) |
| EPA | Benzenemethanol, 4-chloro-.alpha.-phenyl- (119-56-2) |
화학적 성질
white crystalline powder
안전 및 규제
| GHS 분류 | WarningH302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Status: Active Update: 14-07-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/6984Benzenemethanol, 4-chloro-.alpha.-phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (66.7%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29062990 |
| 위험 문구(R) | 20/21/22-36/37/38 |
| 위험 표시 | Xn |
| 안전 문구(S) | 24/25-36-26 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
4-Chlorobenzhydrol was used as internal standard to measure the N-demethyl antipyrine metabolite in urine by gas chromatography-mass spectrometry. It was also used in the identification of the antihistamine cetirizine as a relevant cross-reactant for the carbamazepine-specific enzyme-linked immunosorbent assay .
제조 및 합성 방법
제조 방법
Preparation of 4-Chlorobenzhydrol(4-CB):about 5.0g(0.023 mol) of 4-chloro benzophenone was dissolved in 15 mL of isopropyl alcohol (IPA) and heated to 50°C followed by the addition of 0.265g(0.007 mol) of sodium borohydride as a lot with the temperature maintained at 65°C for 2 h. The reaction mixture was distilled to expel isopropyl alcohol up to 90 %. The resulting solution was cooled and treated with dil HCl (5 mL of conc. HCl in 20 mL of water). Finally the reaction mass was extracted with 15 mL of toluene. The toluene extract was washed withwater to pH-7. The compound obtained in this step was taken to next step without isolation but aliquot sample was concentrated, isolated and checked for melting point (m.p. = 58-60°C).