4-사이아노페놀
4-Cyanophenol
기본 정보
- CAS
767-00-0- 표준 SMILES
N#Cc1ccc(O)cc1- InChIKey
CVNOWLNNPYYEOH-UHFFFAOYSA-N- 분자식
- C7H5NO
- 평균 분자량
- 119.12 g/mol
- 단동위원소 질량
- 119.03711378
개요
4-cyanophenol is a member of phenols. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is functionally related to a benzonitrile.
이름 및 식별자
- 우선 이름
- 4-Cyanophenol
- IUPAC
- 4-hydroxybenzonitrile
- 현지명
- 4-사이아노페놀
- 영어명
- 4-Cyanophenol
- 분자식
- C7H5NO
- 분자량
- 119.12
이름 및 동의어
4-Hydroxybenzonitrile4-Cyanophenol767-00-0p-HydroxybenzonitrileP-CYANOPHENOLBenzonitrile, 4-hydroxy-Benzonitrile, p-hydroxy-DTXSID90525094-hydroxycyanobenzene1S13529YJUNSC-400524DTXCID7031082
이름 더 보기
4-사이아노페놀하이드록시벤조타이트릴4-HYDROXYBENZOHYDRAZIDEHydroxybenzonitrilePARA-CYANOPHENOLPHBNP-nitrileAKOS 217-25AKOS B004225
CHEBI:38622RefChem:98654212-175-24-CYANO PHENOL4-Hydroxy benzonitrile4-hydroxy-benzonitrile4-Hydroxybenzoic acid nitrileMFCD00002312
데이터베이스 식별자
- CAS
767-00-0- PubChem CID
- 13019
- DTXSID
DTXSID9052509- ChEMBL
CHEMBL66381- ChEBI
CHEBI:38622- UNII
- 1S13529YJU
- EC Number
- 212-175-2
- Nikkaji
- J36.035J
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
- 127
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.28
Vapor Pressure0.00665 [mmHg]
Physical DescriptionMostly soluble in water (8.98 g/L at 25 deg C); [ChemIDplus] White crystalline chips; [MSDSonline]
Collision Cross Section118.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9052509]
물리화학적 성질
- 녹는점
- 110 · 110-113 °C(lit.)
- 끓는 점
- 146 °C · 146 °C / 2mmHg
- 밀도
- 1.1871 · 1.1871 (rough estimate)
- 굴절률
- 1.58 · 1.5800 (estimate)
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 0.1 g/mL, · 메탄올: 0.1 g/mL, 투명
- 물리적 상태
- 결정성 분말
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (96.8%): Harmful if swallowed [Warning Acute toxicity, oral]
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 62 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzonitrile, 4-hydroxy-
REACH registered substance: 4-hydroxybenzonitrile (EC: 212-175-2)
4-Hydroxybenzonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and eye irritant; [eChemPortal: ERMA] An irritant; [MSDSonline] See NITRILES.
Hazard Classes and CategoriesAcute Tox. 4 (96.8%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DI4375000
- HS 번호
- 2926909090
- risk_code
- 22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 26-36-45-24/25
- 기존화학 물질
- KE-20401
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
화학 및 산업
용도 및 제조
UsesUsed in the production of herbicides; [Ullmann]
General Manufacturing InformationBenzonitrile, 4-hydroxy-: ACTIVE
응용 분야
용도4-Cyanophenol is a precursor for the synthesis of a vasodilator, Levcromakalim. Bromination of 4-cyanophenol results in bromoxynil, a commercial herbicide. It can also be used as a component of deep eutectic solvent (DES) mixture.
제조 방법
4-Cyanophenol is produced by reaction of 4-bromophenol with copper (I) cyanide, by ammoxidation of p-cresol, by reaction of 4-chlorobenzonitrile with sodium methoxide, or by the catalyzed gas phase reaction of ethyl 4-hydroxybenzoate with ammonia.
상·하류 제품 정보
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