2,4-다이하이드록시-3-메틸벤즈알데하이드

2,4-Dihydroxy-3-methylbenzaldehyde

HCID 80395CAS 6248-20-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1c(O)ccc(C=O)c1O
InChIKey: AOPMHYFEQDBXPZ-UHFFFAOYSA-N
분자식: C8H8O3
평균 분자량: 152.15 g/mol
단동위원소 질량: 152.04734412

이름 및 식별자

우선 이름: 2,4-Dihydroxy-3-methylbenzaldehyde
IUPAC: 2,4-dihydroxy-3-methylbenzaldehyde
현지명: 2,4-다이하이드록시-3-메틸벤즈알데하이드
영어명: 2,4-Dihydroxy-3-methylbenzaldehyde
분자식: C8H8O3
분자량: 152.15

이름 및 동의어

2,4-Dihydroxy-3-methylbenzaldehyde3-Methyl-2,4-dihydroxybenzaldehydeBenzaldehyde, 2,4-dihydroxy-3-methyl-4-Formyl-2-methylresorcinolEINECS 228-369-5UNII-8X373W842S8X373W842SDTXSID60641612,4-DIHYDROXY-M-TOLUALDEHYDE.BETA.-RESORCYLALDEHYDE, 3-METHYL-RefChem:82440DTXCID3043360

이름 더 보기

2,4-다이하이드록시-3-메틸벤즈알데하이드2,4-디히드록시-3-메틸벤즈알데히드2,4-Dihydroxy-3-meth4-Dihydroxy-3-methylbenzaldehyde2,4-Dihydroxy-3-methylbenzaldehyde in Acetonitrile

BETA-RESORCYLALDEHYDE, 3-METHYL-228-369-56248-20-02,4-Dihydroxy-3-methylbenzaldehydMFCD001568832,4-DIHYDROXY-3-METHYL-BENZALDEHYDE4-Hydroxy-3-methylsalicylaldehydeSCHEMBL767452

데이터베이스 식별자

CAS: 6248-20-0
PubChem CID: 80395
DTXSID: DTXSID6064161
UNII: 8X373W842S
EC Number: 228-369-5
Nikkaji: J211.475E

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 146

실험 및 물리화학적 성질

FragrancesFragrance substance (2,4-Dihydroxy-3-methylbenzaldehyde) -> IFRA amendment 40

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 150 °C · 150 °C
끓는 점: 345.7 · 345.7±12.0 °C(Predicted)
밀도: 1.331 · 1.331±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 7.93 · 7.93±0.23(Predicted)
색상: 연한 주황색에서 연한 빨간색까지
InChI: InChI=1S/C8H8O3/c1-5-7(10)3-2-6(4-9)8(5)11/h2-4,10-11H,1H3
InChIKey: AOPMHYFEQDBXPZ-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(O)C(C)=C1O
LogP: 1.727 · 1.727 (est)
EPA: 2 · Benzaldehyde, 2,4-dihydroxy-3-methyl- (6248-20-0)

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Benzaldehyde, 2,4-dihydroxy-3-methyl-

Benzaldehyde, 2,4-dihydroxy-3-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

안전 데이터

tsca: TSCA listed
HS 번호: 29124990
safety_code: 24/25

화학 및 산업

용도 및 제조

IFRA Fragrance Standards · 6건

2,4-Dihydroxy-3-methylbenzaldehyde

Benzaldehyde, 2,4-dihydroxy-3-methyl-; 4-Formyl-2-methylresorcinol

IFRA_STD_131.pdf

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Prohibition: This material should not be used as a fragrance ingredient

General Manufacturing InformationBenzaldehyde, 2,4-dihydroxy-3-methyl-: INACTIVE

응용 분야

용도4-Formyl-2-methylresorcinol is a reactant in the synthesis of 3-benzo[b]thiophenecoumarin, with potent anti-proliferative activity against breast cancer cell lines