4-Cyanophenol (HCID 13019)

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 Å²
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

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 Å² [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
산도 계수 (pKa): 7.97 · 7.97(at 25℃)
색상: 미색~베이지 그레이
수용성: 약간 용해됨
BRN: 386130 · 386130
Henry's Law Constant: 1.4 · 1.4×104 mol/(m3Pa) at 25℃, Hilal et al. (2008)
안정성: 안정적인. 강한 산화제와 호환되지 않습니다.
InChI: 1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H
InChIKey: CVNOWLNNPYYEOH-UHFFFAOYSA-N
SMILES: Oc1ccc(cc1)C#N
NIST: 4 · 4-Hydroxybenzoic acid nitrile(767-00-0)
EPA: 4 · Benzonitrile, 4-hydroxy- (767-00-0)

화학적 성질 · 1건

white crystalline powder or chips. 4-Hydroxybenzonitrile [767-00-0], 4-cyanophenol, 1-cyano-4-hydroxybenzene, Mr 119.2, forms colorless crystals of mp 113℃. 4-Hydroxybenzonitrile 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. The nitrile is used for the production of the herbicides 3,5-dibromo- and 3,5-diiodo-4- hydroxybenzonitrile (Bromoxynil, Ioxynil, May & Baker).

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (96.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (96.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (96.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.；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.

유해성 정보

Regulatory Information · 3건

Chemical: Benzonitrile, 4-hydroxy-

Status: Active Update: 24-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18169

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%)；Skin Irrit. 2 (96.8%)；Eye Irrit. 2 (96.8%)；STOT SE 3 (95.2%)

규제 정보

Regulatory Information · 3건

Chemical: Benzonitrile, 4-hydroxy-

Status: Active Update: 24-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18169

4-Hydroxybenzonitrile: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DI4375000
HS 번호: 29269095
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: 11 - Combustible Solids

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 · 1건

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.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

연결된 노트

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4-사이아노페놀

기본 정보