2,4-ジヒドロキシ-3-メチルベンズアルデヒド

2,4-Dihydroxy-3-methylbenzaldehyde

HCID 80395CAS 6248-20-0

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1c(O)ccc(C=O)c1O
InChIKey: AOPMHYFEQDBXPZ-UHFFFAOYSA-N
分子式: C8H8O3
平均分子量: 152.15 g/mol
単同位体質量: 152.04734412

名称と識別子

優先名称: 2,4-Dihydroxy-3-methylbenzaldehyde
IUPAC: 2,4-dihydroxy-3-methylbenzaldehyde
現地名: 2,4-ジヒドロキシ-3-メチルベンズアルデヒド
英語名: 2,4-Dihydroxy-3-methylbenzaldehyde
分子式: C8H8O3
分子量: 152.15

名称と別名

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

名称をさらに表示

2,4-ジヒドロキシ-3-メチルベンズアルデヒド2,4-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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.6
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 146

実験および物理化学的性質

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

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 150 °C · 150 °C
沸点: 345.7 · 345.7±12.0 °C(Predicted)
比重(密度): 1.331 · 1.331±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 7.93 · 7.93±0.23(Predicted)
色: ライトオレンジからライトレッド
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の化学物質情報: 2 · Benzaldehyde, 2,4-dihydroxy-3-methyl- (6248-20-0)

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 2 件

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%)

安全データ

tsca: TSCA listed
hs_code: 29124990
safety_code: 24/25

化学と産業

用途と製造

IFRA Fragrance Standards · 6 件

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

応用分野

使用4-Formyl-2-methylresorcinol is a reactant in the synthesis of 3-benzo[b]thiophenecoumarin, with potent anti-proliferative activity against breast cancer cell lines