CAS 18692-77-8 4-Hydroxy-7-methylcoumarin (HCID 54685307)

基本情報

CAS: 18692-77-8
標準SMILES: Cc1ccc2c(O)cc(=O)oc2c1
InChIKey: MHZZDYJKWIQMFN-UHFFFAOYSA-N
分子式: C10H8O3
平均分子量: 176.17 g/mol
単同位体質量: 176.04734412

名称と識別子

優先名称: 4-Hydroxy-7-methylcoumarin
IUPAC: 4-hydroxy-7-methylchromen-2-one
現地名: 4-ヒドロキシ-7-メチルクマリン
英語名: 4-HYDROXY-7-METHYLCOUMARIN
分子式: C10H8O3
分子量: 176.17

名称と別名

4-Hydroxy-7-methylcoumarin4-hydroxy-7-methylchromen-2-oneRefChem:523926834-028-718692-77-84-hydroxy-7-methyl-2h-chromen-2-oneMFCD034123162H-1-Benzopyran-2-one,4-hydroxy-7-methyl-4-Hydroxy-7-methyl-2H-1-benzopyran-2-one4-Hydroxy-7-methy lcoumarinSCHEMBL757926AKOS024015262

名称をさらに表示

4-ヒドロキシ-7-メチルクマリン2H-1-Benzopyran-2-one, 4-hydroxy-7-methyl-4-Hydroxy-7-methyl-2H-chromen-2-one, 4-Hydroxy-7-methyl-2-oxo-2H-chromene

SY130834CS-0182172T719964-Hydroxy-7-methyFT-0728179SCHEMBL31290721DTXSID307157564-hydroxy-7-methyl-chromen-2-one

データベース識別子

CAS: 18692-77-8
PubChem CID: 54685307
DTXSID: DTXSID30715756
EC Number: 834-028-7
Nikkaji: J1.009.587E

物性

構造計算による物性

XLogP: 1.6
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: 0
重原子数: 13
形式電荷: 0
複雑度: 257

物理化学的性質

融点: 216 · 216-217 °C
沸点: 363.3 · 363.3±42.0 °C(Predicted)
比重(密度): 1.372 · 1.372±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
外見: powder to crystal
酸解離定数(Pka): 4.5 · 4.50±1.00(Predicted)
色: White to Light yellow to Light orange
InChI: 1S/C10H8O3/c1-6-2-3-7-8(11)5-10(12)13-9(7)4-6/h2-5,11H,1H3
InChIKey: MHZZDYJKWIQMFN-UHFFFAOYSA-N
SMILES: Cc1ccc2C(O)=CC(=O)Oc2c1
CAS データベース: 18692 · 18692-77-8

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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 CategoriesAcute Tox. 4 (50%)

安全データ

hs_code: 2932209088
risk_code: 22
hazard_code: Xi,Xn
hazard_note: Irritant
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-Hydroxy-7-methylcoumarin was shown to inhibit tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in serum of patients with nasopharyngeal carcinoma.