4-メトキシ-2-メチル安息香酸

4-Methoxy-2-methylbenzoic acid

HCID 597216

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基本情報

CAS: 6245-57-4
標準SMILES: COc1ccc(C(=O)O)c(C)c1
InChIKey: MSVRGYOYISBGTH-UHFFFAOYSA-N
分子式: C9H10O3
平均分子量: 166.17 g/mol
単同位体質量: 166.06299418

名称と識別子

優先名称: 4-Methoxy-2-methylbenzoic acid
IUPAC: 4-methoxy-2-methylbenzoic acid
現地名: 4-メトキシ-2-メチル安息香酸
英語名: 4-METHOXY-2-METHYLBENZOIC ACID
分子式: C9H10O3
分子量: 166.17

名称と別名

4-Methoxy-2-methylbenzoic acid6245-57-4DTXSID50344481RefChem:99575DTXCID60295556676-827-1MSVRGYOYISBGTH-UHFFFAOYSA-N2-methyl-4-methoxybenzoic acidBenzoic acid, 4-methoxy-2-methyl-MFCD000202914-methoxy-2-methyl-benzoic acid2-Methyl-p-anisic acid

名称をさらに表示

4-メトキシ-2-メチル安息香酸2-メチル-p-アニス酸4-メトキシ-o-トルイル酸2-メチル-4-メトキシ安息香酸RARECHEM AL BE 0867N-Acetyl-L-proline, 97+%2-Methyl-4-methoxybenzoesaeure4-Methoxy-2-methylbenzoic acid,97%

4-Methoxy-2-MethylbenzoicAcid4-Methoxy-o-toluic AcidSCHEMBL634335SCHEMBL8478835CHEMBL4451844SCHEMBL118044242-methyl-4-methoxy-benzoic acid4-methoxy-2-methyl benzoic acid

データベース識別子

CAS: 6245-57-4
PubChem CID: 597216
DTXSID: DTXSID50344481
ChEMBL: CHEMBL4451844
EC Number: 676-827-1
Nikkaji: J623.097K

物性

構造計算による物性

XLogP: 1.8
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 167

物理化学的性質

融点: 177 · 177-181 °C(lit.)
沸点: 143 °C · 143 °C(Press: 16 Torr)
比重(密度): 1.168 · 1.168±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 4.32 · 4.32±0.25(Predicted)
色: White to Almost white
InChI: 1S/C9H10O3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey: MSVRGYOYISBGTH-UHFFFAOYSA-N
SMILES: COc1ccc(C(O)=O)c(C)c1

化学的性質

化学的特性White to slightly cream crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29189900
risk_code: 36/37/38
safety_code: 26-37
hazard_class: IRRITANT
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野 · 2 件

使用4-Methoxy-2-methylbenzoic acid may be used in the synthesis of 4-methoxy-2-methylbenzoates of Y(III) and lanthanides (III) (La to Lu, excluding Pm). It may also be used to synthesize 4-methoxy-2-methylbenzoic acid hydrazide and 5-bromo-4-methoxy-2-methylbenzoic acid.

一般的な説明4-Methoxy-2-methylbenzoic acid (2-methylanisic acid) is a trisubstituted aromatic compound. It is a positional isomeric form of 2-methoxy-4-methylbenzoic acid. 4-Methoxy-2-methylbenzoic acid readily forms complexes with Mn(II), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II).