4-디플루오로메톡시-3-히드록시벤즈알데히드

4-(Difluoromethoxy)-3-hydroxybenzaldehyde

HCID 2758295

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 151103-08-1
표준 SMILES: O=Cc1ccc(OC(F)F)c(O)c1
InChIKey: ZLIKNROJGXXNJG-UHFFFAOYSA-N
분자식: C8H6F2O3
평균 분자량: 188.13 g/mol
단동위원소 질량: 188.02850049

이름 및 식별자

우선 이름: 4-(Difluoromethoxy)-3-hydroxybenzaldehyde
IUPAC: 4-(difluoromethoxy)-3-hydroxybenzaldehyde
현지명: 4-디플루오로메톡시-3-히드록시벤즈알데히드
영어명: 4-Difluoromethoxy-3-hydroxybenzaldehyde
분자식: C8H6F2O3
분자량: 188.13

이름 및 동의어

4-(difluoromethoxy)-3-hydroxybenzaldehydeRefChem:515823687-745-04-Difluoromethoxy-3-hydroxybenzaldehyde151103-08-1Benzaldehyde, 4-(difluoromethoxy)-3-hydroxy-MFCD04406687CHEMBL1673314CL8349GEO-026293-hydroxy-4-difluoromethoxybenzaldehyde4-Difluoromethoxy 3-hydroxy benzaldehyde

이름 더 보기

4-디플루오로메톡시-3-히드록시벤즈알데히드4-DifLRoflumilast impurity 19uoromethoxy-3-hydroxybenzaL3-Hydroxy-4-diflouromethylbenzaldehyde4-Di?uoromethoxy-3- hydroxybenzaldehyde3-hydroxy-4-difluoroMethoxy benzaldehyde4-(Difluoiromethoxy)-3-HydroxybenzaldehydeBenzaldehyde,4-(difluoroMethoxy)-3-hydroxy-4-(Difluoromethoxy)-3-hydroxybenzaldehyde97%

4-difluoromethoxy-3-hydroxy benzaldehydeSY028766EN300-2056860F0293-0136Z12553957744-Difluoromethoxy-3-hydroxy-benzaldehyde3-Hydroxy-4-difluoromethoxybenzaldehyde; 4-(Difluoromethoxy)-3-hydroxybenzaldehyde;SCHEMBL142767

데이터베이스 식별자

CAS: 151103-08-1
PubChem CID: 2758295
DTXSID: DTXSID70374265
ChEMBL: CHEMBL1673314
UNII: G62H353J98
EC Number: 687-745-0
Nikkaji: J3.209.872J

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 175

물리화학적 성질

녹는점: 85 · 85-90°C
끓는 점: 280.6 · 280.6±35.0 °C(Predicted)
밀도: 1.395 · 1.395±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 7.85 · 7.85±0.35(Predicted)
색상: 하얀색
InChI: InChI=1S/C8H6F2O3/c9-8(10)13-7-2-1-5(4-11)3-6(7)12/h1-4,8,12H
InChIKey: ZLIKNROJGXXNJG-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(OC(F)F)C(O)=C1

화학적 성질

4-Difluoromethoxy-3-hydroxybenzaldehyde is white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (89.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 14-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/33037

Hazard Classes and CategoriesAcute Tox. 4 (89.8%)

안전 데이터

wgk: 3
HS 번호: 2913000090
risk_code: 36/37/38-51-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요4-Difluoromethoxy-3-hydroxybenzaldehyde is an organofluorine compound, mainly used as an intermediate in organic synthesis. It is used in the synthesis of the impurity N-(3,5-dichloropyrid-4-yl)-4-difluoromethoxy-3-hydroxybenzamide isolated from roflumilast crude[1].

용도4-Difluoromethoxy-3-hydroxybenzaldehyde is a phenyl alkyl ketone derivative used in the preparation of phosphodiesterase-4 (PDE4) inhibitors.