6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 91442
• 分子式: C8H6O3
• 平均质量: 150.13144
• 单一同位素质量: 150.03169405
• SMILES: O1c2c(ccc(c2)O)C(=O)C1
• Canonical SMILES: Oc1ccc2c(c1)OCC2=O
• InChI: InChI=1S/C8H6O3/c9-5-1-2-6-7(10)4-11-8(6)3-5/h1-3,9H,4H2
• InChIKey: GBDMODVZBPFQKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: 6-hydroxy-2H-1-benzofuran-3-one
• 别名: 6-羟基-2H-苯并呋喃-3-酮; 2,3-Dihydro-6-hydroxybenzo[b]furan-3(2H)-one; 6-Hydroxybenzo[b]furan-3(2H)-one; 6-hydroxybenzofuran-3(2H)-one; 6-Hydroxy-3-coumaranone; 6-Hydroxy-2H-benzofuran-3-one; 6-Hydroxy-3-coumaranone; 6-Hydroxy-2,3-dihydro-1-benzofuran-3-one; 6-Hydroxy-2H-benzofuran-3-one; 6-hydroxy-2,3-dihydrobenzo[b]furan-3-one; 6-hydroxy-1-benzofuran-3(2H)-one

登记号

• CAS号: 6272-26-0
• MDL号: MFCD00068174
• Beilstein号: 121444
• PubChem SID: 162078141; 24882284
• PubChem CID: 235717

理论计算性质

• Acid pKa: 7.6274276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76777714
• LogD (pH = 7.4): 0.5651855
• Log P: 0.7709858
• 摩尔折射率: 38.3458 cm^3
• 极化性: 14.645842 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 235 - 240°C; 240-242°C; 242-246 °C (dec.)(lit.); 251-253°C
• 疏水性(logP): 1.084

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 96%; 97%
• Empirical Formula (Hill Notation): C8H6O3
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Sigma Aldrich - 630039

包装
1, 5 g in glass bottle