2-히드록시벤조니트릴
2-사이아노페놀 · 2-히드록시벤조니트릴 · 2-HYDROXYBENZONITRILE · 2-hydroxy-benzonitril · CYANOPHENOL · O-CYANOPHENOL · Salicylnitrile · TIMTEC-BB SBB007959
식별자 및 물리적 특성
| CAS No. | 611-20-1 |
|---|---|
| 분자식 | C7H5NO |
| 평균 분자량 | 119.12 g/mol |
| 단동위원소 질량 | 119.03711378 g/mol |
| SMILES | N#Cc1ccccc1O |
| InChIKey | CHZCERSEMVWNHL-UHFFFAOYSA-N |
| PubChem CID | 11907 |
| ChEMBL | CHEMBL195342 |
| ChEBI | CHEBI:194657 |
| EC No. | 210-259-3 |
| DTXSID | DTXSID3041661 |
| 현지명 | 2-히드록시벤조니트릴 |
화학 및 물리적 성질
| XLogP | 1.6 |
|---|---|
| 극성 표면적 | 44 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 135 |
| Ionization Efficiency | Positive1.292.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| 녹는점 | 92-95 °C (lit.) |
| 끓는 점 | 149 °C/14 mmHg (lit.) |
| 밀도 | 1.1052 |
| 증기압 | 0.17Pa at 25℃ |
| 굴절률 | 1.5372 |
| 인화점 | 149°C/14mm |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | 클로로포름(소량으로 용해), 메탄올(약간 용해됨) |
| 물리적 상태 | 결정성 분말 |
| pKa(산도 계수) | 6.86(at 25℃) |
| 색상 | 황백색에서 갈색까지 |
| 용해도 | 녹는 |
| BRN | 1210029 |
| 헨리 상수 | 2.8×101 mol/(m3Pa) at 25℃, Hilal et al. (2008) |
| 안정성 | 안정적인. 강한 산화제, 강한 염기와 호환되지 않습니다. |
| InChI | 1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H |
| InChIKey | CHZCERSEMVWNHL-UHFFFAOYSA-N |
| SMILES | Oc1ccccc1C#N |
| LogP(분배 계수) | 1.66 at 30℃ |
| NIST | Benzonitrile, 2-hydroxy-(611-20-1) |
| EPA | Benzonitrile, 2-hydroxy- (611-20-1) |
화학적 성질
2-Cyanophenol is a white to light yellow crystal powder with a pungent and bitter odor. It is partially soluble in water with a Pka value of 7.17. However, it is unstable when exposed to strong alkalis and oxidants. It is an important intermediate for the synthesis of the fungicide azoxystrobin and the antihypertensive drug Bunirolol.
안전 및 규제
| GHS 분류 | DangerH302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (38.3%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (61.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]H318 (60%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (38.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (37.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 120 reports by companies from 11 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. |
|---|---|
| 규제 정보 | Chemical: Benzonitrile, 2-hydroxy-Status: Active Update: 30-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/52522-Hydroxybenzonitrile: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (99.2%)Skin Irrit. 2 (38.3%)Skin Sens. 1 (61.7%)Eye Dam. 1 (60%)Eye Irrit. 2 (38.3%)STOT SE 3 (37.5%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29269095 |
| 위험 문구(R) | 22-36/37/38-20/21/22 |
| 위험 표시 | Xn,Xi |
용도
개요
Cyanophenol is a vital molecule widely used to synthesize liquid crystal materials, medicines, spices, pesticides, corrosion inhibitors, etc. Cyanophenol is formed by substituting two hydrogen atoms of benzene molecules with hydroxyl and cyano groups, respectively. The cyano and hydroxyl groups are in the ring plane in the stable molecular structure. The hydroxyl group can have two different orientations relative to the cyano group. 2-cyanophenol, one of the Cyanophenol, is an essential ingredient in pesticides, spices, liquid crystal materials, etc. It is an especially critical intermediate for synthesizing methoxyacrylate fungicide mystrostrobin, widely used in agrochemicals, pharmaceutical chemicals, and other industries. The cyano group can strongly attract electrons. Replacing a hydrogen atom of the benzene ring by the cyano group usually increases the ionization energy (IE)[1].
용도
2-Hydroxybenzonitrile is used as starting reagent during the synthesis of mono-alkoxyphenyloxazoline, furanoside.