7-methoxy-2H-chromen-2-one

• ChemBase编号: 52480
• 分子式: C10H8O3
• 平均质量: 176.16872
• 单一同位素质量: 176.04734412
• SMILES: o1c(=O)ccc2ccc(cc12)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
• InChIKey: LIIALPBMIOVAHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-2H-chromen-2-one
• IUPAC传统名: methylumbelliferone
• 别名: 赫尼亚林; 7-甲氧基香豆素; 7-Methoxycoumarin; 7-Methoxycoumarin; 7-O-methylumbelliferone; 7-methoxycoumarin; Ayapanin; Herniarine; Herniarin; AYAPANIN; Herniarin; Methyl umbelliferyl ether

登记号

• CAS号: 531-59-9
• EC号: 208-513-3
• MDL号: MFCD00006876
• Beilstein号: 141728
• PubChem SID: 24883665; 24901917; 162057243; 24852954
• PubChem CID: 10748
• CHEMBL: 49732
• Chemspider ID: 10295
• 维基百科标题: Herniarin

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6256883
• LogD (pH = 7.4): 1.6256883
• Log P: 1.6256883
• 摩尔折射率: 48.0118 cm^3
• 极化性: 18.220589 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: acetonitrile: soluble; alcohols: soluble; chloroform: soluble; DMF: soluble
• 熔点: 115-121 °C; 117-120°C; 117-121 °C(lit.); 118-120°C
• 荧光: λex 350 nm; λem 385 nm (Reaction product); λex 350 nm; λem 385 nm in chloroform

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: IRRITANT
• RTECS编号: DJ3100380
• 德国WGK号: 2
• TSCA收录: false; 是
• GHS危险声明: H303
• GHS警示性声明: P312
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ~98%; ≥98%; ≥98.0% (TLC); 98+%
• 适用性: suitable for fluorescence
• Empirical Formula (Hill Notation): C10H8O3

详细说明

MP Biomedicals - 02151625

Crystalline
Purity: ~98%

MP Biomedicals - 05207746

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 64951

包装
100 mg in poly bottle
500 mg in glass bottle

Sigma Aldrich - W515809

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - 220337

包装
5 g in glass bottle