2-히드록시벤조니트릴
2-Hydroxybenzonitrile
기본 정보
- CAS
611-20-1- 표준 SMILES
N#Cc1ccccc1O- InChIKey
CHZCERSEMVWNHL-UHFFFAOYSA-N- 분자식
- C7H5NO
- 평균 분자량
- 119.12 g/mol
- 단동위원소 질량
- 119.03711378
개요
2-Cyanophenol is a nitrile and a member of benzenes.
이름 및 식별자
- 우선 이름
- 2-Hydroxybenzonitrile
- IUPAC
- 2-hydroxybenzonitrile
- 현지명
- 2-히드록시벤조니트릴
- 영어명
- 2-Cyanophenol
- 분자식
- C7H5NO
- 분자량
- 119.12
이름 및 동의어
2-Hydroxybenzonitrile2-Cyanophenol611-20-1Salicylonitrileo-Cyanophenolo-HydroxybenzonitrileBenzonitrile, 2-hydroxy-DTXSID304166151RSM8K1VZNSC-53558DTXCID1021661RefChem:473406
이름 더 보기
2-사이아노페놀2-히드록시벤조니트릴2-hydroxy-benzonitrilCYANOPHENOLTIMTEC-BB SBB0079592-Cyanopheno2 /4 CyanoPhenol
210-259-3SalicylnitrileBenzonitrile, hydroxy-Benzonitrile, o-hydroxy-HydroxybenzonitrileMFCD00002145o-Hydoxybenzonitrile2-Hydroxy-benzonitrile
데이터베이스 식별자
- CAS
611-20-1、69481-42-1- PubChem CID
- 11907
- DTXSID
DTXSID3041661- ChEMBL
CHEMBL195342- ChEBI
CHEBI:194657- UNII
- 51RSM8K1VZ
- EC Number
- 210-259-3
- Nikkaji
- J75B
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 44 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 135
실험 및 물리화학적 성질
SpringerMaterials PropertiesDensity
LogP1.59
Ionization Efficiency
Positive
1.29
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
물리화학적 성질
- 녹는점
- 92 · 92-95 °C (lit.)
- 끓는 점
- 149 °C/14 · 149 °C/14 mmHg (lit.)
- 밀도
- 1.1052 · 1.1052
- 증기압
- 0.17 Pa · 0.17Pa at 25℃
- 굴절률
- 1.5372 · 1.5372
- 인화점
- 149 °C/14mm · 149°C/14mm
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 6.86 · 6.86(at 25℃)
- 색상
- 황백색에서 갈색까지
- 수용성
- 녹는
- BRN
- 1210029 · 1210029
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral]
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.
유해성 정보
Regulatory Information
Chemical: Benzonitrile, 2-hydroxy-
REACH registered substance: Salicylonitrile (EC: 210-259-3)
2-Hydroxybenzonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (99.2%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29269095
- risk_code
- 22-36/37/38-20/21/22
- hazard_code
- Xn,Xi
- safety_code
- 26-36-45
- 기존화학 물질
- 2015-3-6324
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Sens. 1B
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzonitrile, 2-hydroxy-: ACTIVE
응용 분야
개요Cyanophenol 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].
용도2-Hydroxybenzonitrile is used as starting reagent during the synthesis of mono-alkoxyphenyloxazoline, furanoside.
상·하류 제품 정보
상류 원료
관련 반응
194건
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