4-히드록시-3,5-디메틸벤즈알데히드

3,5-Dimethyl-4-hydroxybenzaldehyde

HCID 75222CAS 2233-18-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc(C=O)cc(C)c1O
InChIKey: UYGBSRJODQHNLQ-UHFFFAOYSA-N
분자식: C9H10O2
평균 분자량: 150.17 g/mol
단동위원소 질량: 150.06807956

개요

do not confuse with 2,2-dimethyl-3-hydroxybutyric acid, also known as DMHB

이름 및 식별자

우선 이름: 3,5-Dimethyl-4-hydroxybenzaldehyde
IUPAC: 4-hydroxy-3,5-dimethylbenzaldehyde
현지명: 4-히드록시-3,5-디메틸벤즈알데히드
영어명: 3,5-Dimethyl-4-hydroxybenzaldehyde
분자식: C9H10O2
분자량: 150.17

이름 및 동의어

3,5-Dimethyl-4-hydroxybenzaldehyde2233-18-34-Hydroxy-3,5-dimethylbenzaldehydeBenzaldehyde, 4-hydroxy-3,5-dimethyl-4-Formyl-2,6-xylenol23PA2PMP9FNSC-128405DTXSID8062282RefChem:486987DMHB-3,5DTXCID2036665218-774-5

이름 더 보기

4-히드록시-3,5-디메틸벤즈알데히드3,5-다이메틸-4-하이드록시벤즈알데히드3,5-디메틸-4-히드록시벤즈알데히드SyringnldehydeBUTTPARK 96\57-683,5-Dimethyl-4-hydro4-Hydroxy-3,5-dimethyL3,5-Dimethyl-4-Hydroxybenzalde3,5-Dimethyl-4-Hydorxybenzaldehyde4-hydroxy-3,5-dimethyl-benzaldehyd3,5-Dimethyl-4-hydroxybenzaidehyde

4-Hydroxy-3,5-DiMethyl-BenzaldehydeMFCD00006946EINECS 218-774-5NSC 128405Benzaldehyde,5-dimethyl-UNII-23PA2PMP9F4-formyl-2,6-dimethylphenolSCHEMBL143965

데이터베이스 식별자

CAS: 2233-18-3
PubChem CID: 75222
DTXSID: DTXSID8062282
UNII: 23PA2PMP9F
EC Number: 218-774-5
Nikkaji: J213.125K

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 132

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 112 · 112-114 °C(lit.)
끓는 점: 231.72 °C · 231.72°C (rough estimate)
밀도: 1.0858 · 1.0858 (rough estimate)
굴절률: 1.518 · 1.5180 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 8.48 · 8.48±0.23(Predicted)
색상: 황백색에서 연한 노란색
BRN: 1908717 · 1908717
InChI: InChI=1S/C9H10O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-5,11H,1-2H3
InChIKey: UYGBSRJODQHNLQ-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(C)=C(O)C(C)=C1
EPA: 4 · Benzaldehyde, 4-hydroxy-3,5-dimethyl- (2233-18-3)

화학적 성질

tan to light brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Benzaldehyde, 4-hydroxy-3,5-dimethyl-

Status: Active Update: 11-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/20636

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29124990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzaldehyde, 4-hydroxy-3,5-dimethyl-: INACTIVE

응용 분야 · 1건

용도3,5-Dimethyl-4-hydroxybenzaldehyde is used as a reagent in the synthesis of new diarylaniline analogs which were evaluated as HIV-1 non-nucleoside reverse transcriptase inhibitor agents. Also used in preparation of novel benzimidazole-5-carboxylate and its hydrazone derivatives which show potential for use as anti-inflammatory and antimicrobial agents.