6-メチルクロモン-2-カルボン酸

6-Methylchromone-2-carboxylic Acid

HCID 688704

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基本情報

CAS: 5006-44-0
標準SMILES: Cc1ccc2oc(C(=O)O)cc(=O)c2c1
InChIKey: RKIDLZFIIVDZNX-UHFFFAOYSA-N
分子式: C11H8O4
平均分子量: 204.18 g/mol

名称と識別子

優先名称: 6-Methylchromone-2-carboxylic Acid
IUPAC: 6-methyl-4-oxochromene-2-carboxylic acid
現地名: 6-メチルクロモン-2-カルボン酸
英語名: 6-Methylchromone-2-carboxylic acid
分子式: C11H8O4
分子量: 204.18

名称と別名

6-Methylchromone-2-carboxylic acid5006-44-06-methyl-4-oxochromene-2-carboxylic acidRefChem:105024622-748-2RKIDLZFIIVDZNX-UHFFFAOYSA-N6-methyl-4-oxo-4H-chromene-2-carboxylic acidMFCD00239435Maybridge3_0033934h-1-benzopyran-2-carboxylic acid, 6-methyl-4-oxo-Oprea1_814757STK891480

名称をさらに表示

6-メチルクロモン-2-カルボン酸AKOS GLO-BB-1376-Methylchromone-2-carboxylic acid, 98+%6-Methyl-4H-chromen-2-one-3-carboxylic acid6-methyl-4-oxo-1-benzopyran-2-carboxylic acid methyl esterJRH-00402, 6-Methyl-4-oxo-4H-chromene-2-carboxylic acid, 97%

AKOS0002959306-Methylchromone-2-carboxylic acid, 98%6-METHYL-4-OXO-4H-1-BENZOPYRAN-2-CARBOXYLIC ACIDFT-0635511SCHEMBL379054HMS1440K05STR04891SBB076125

データベース識別子

CAS: 5006-44-0
PubChem CID: 688704
EC Number: 622-748-2
Nikkaji: J3.327.538B

物性

構造計算による物性

XLogP: 2
極性表面積: 63.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 15
形式電荷: 0
複雑度: 331

物理化学的性質

融点: 267 · 267-270 °C (lit.)
沸点: 367.2 · 367.2±42.0 °C(Predicted)
比重(密度): 1.421 · 1.421±0.06 g/cm3(Predicted)
酸解離定数(Pka): 2.4 · 2.40±0.20(Predicted)
外見: powder to crystal
色: White to Light yellow to Light orange
InChI: InChI=1S/C11H8O4/c1-6-2-3-9-7(4-6)8(12)5-10(15-9)11(13)14/h2-5H,1H3,(H,13,14)
InChIKey: RKIDLZFIIVDZNX-UHFFFAOYSA-N
SMILES: C1(C(O)=O)OC2=CC=C(C)C=C2C(=O)C=1
CAS データベース: 5006 · 5006-44-0(CAS DataBase Reference)

化学的性質

化学的特性Almost white 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 41 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: 29329990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

一般的な説明6-Methylchromone-2-carboxylic acid is a chromone derivative. Chromones are cyclic compounds containing nine carbon atoms with sp2 hybridization. They are commonly referred as 1,4-benzapyranes or γ-benzopyrones. Its energy of combustion was measured by an isoperibolic micro-combustion calorimeter. Standard molar enthalpy of formation derived from the energy of combustion, for 6-methylchromone-2-carboxylic acid was reported to be -(656.2 ± 2.2)kJmol-1.