3-メチルベンゾフラン-2-カルボン酸

3-Methyl-1-benzofuran-2-carboxylic acid

HCID 600591CAS 24673-56-1

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1c(C(=O)O)oc2ccccc12
InChIKey: YMZTUCZCQMQFMK-UHFFFAOYSA-N
分子式: C10H8O3
平均分子量: 176.17 g/mol
単同位体質量: 176.04734411

名称と識別子

優先名称: 3-Methyl-1-benzofuran-2-carboxylic acid
IUPAC: 3-methyl-1-benzofuran-2-carboxylic acid
現地名: 3-メチルベンゾフラン-2-カルボン酸
英語名: 3-Methylbenzofuran-2-carboxylic acid
分子式: C10H8O3
分子量: 176.17

名称と別名

3-Methyl-1-benzofuran-2-carboxylic acidRefChem:503478674-127-03-Methylbenzofuran-2-carboxylic acid24673-56-12-Benzofurancarboxylic acid, 3-methyl-MFCD000605113-methyl-2-benzofurancarboxylic acid3-Methyl-benzofuran-2-carboxylic acid3-methylbenzo[b]furan-2-carboxylic acidJLMChemDiv3_001344

名称をさらに表示

3-メチルベンゾフラン-2-カルボン酸3-メチルベンゾ[B]フラン-2-カルボン酸3-メチル-1-ベンゾフラン-2-カルボン酸AURORA 22060AKOS B013963AKOS BC-3053AKOS BBS-00007903ART-CHEM-BB B013963TIMTEC-BB SBB003779OTAVA-BB BB72165165543-Methylbenzofuran-8-carboxylicAcid

Cambridge id 5100668Oprea1_623648Oprea1_814806SCHEMBL442779SCHEMBL788815orb3029629SCHEMBL3483442SCHEMBL27570526

データベース識別子

CAS: 24673-56-1
PubChem CID: 600591
DTXSID: DTXSID80344939
ChEBI: CHEBI:194918
EC Number: 674-127-0
Nikkaji: J683.575I

物性

構造計算による物性

XLogP: 2.5
極性表面積: 50.4 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: 1
重原子数: 13
形式電荷: 0
複雑度: 214

物理化学的性質

融点: 194 · 194-197 °C (lit.)
沸点: 328.7 · 328.7±22.0 °C(Predicted)
比重(密度): 1.303 · 1.303±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: 粉
酸解離定数(Pka): 2.87 · 2.87±0.30(Predicted)
色: ベージュ
BRN: 132104 · 132104
InChI: InChI=1S/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)
InChIKey: YMZTUCZCQMQFMK-UHFFFAOYSA-N
SMILES: O1C2=CC=CC=C2C(C)=C1C(O)=O
CAS データベース: 24673 · 24673-56-1(CAS DataBase Reference)

化学的性質

化学的特性beige powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (66.7%)

安全データ

wgk: 3
hs_code: 29329990
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用3-Methylbenzofuran-2-carboxylic Acid is a benzofuran based acid used in the preparation of matrix metalloproteinase (MMP) inhibitors for the treatment of osteoarthritis.

一般的な説明3-Methylbenzofuran-2-carboxylic acid is a benzofuran derivative. It undergoes palladium-catalyzed cross-coupling reaction with 4-iodoanisole and diphenyliodonium triflate under different reaction conditions to form the corresponding biaryl.