1,4-dihydronaphthalene-1,4-dione

• ChemBase编号: 89783
• 分子式: C10H6O2
• 平均质量: 158.15344
• 单一同位素质量: 158.03677943
• SMILES: O=C1c2ccccc2C(=O)C=C1
• Canonical SMILES: O=C1C=CC(=O)c2c1cccc2
• InChI: InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
• InChIKey: FRASJONUBLZVQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dihydronaphthalene-1,4-dione
• IUPAC传统名: naphthoquinone
• 别名: α-萘醌; 1,4-萘醌; 1,4-Naphthoquinone; Naphthoquinone; α-Naphthoquinone; 1,4-Naphthoquinone; naphthalene-1,4-dione; 1,4-NAPHTHOQUINOLINE; 1-(1-Naphthalenyl)-2-(1-pyrrolidinyl)-1-pentanone Hydrochloride; a-Naphyrone Hydrochloride; 1-Naphthyl Pyrovalerone Hydrochloride; 1,4-Naphthoquinone; Naphthalene-1,4-dione 97%

登记号

• CAS号: 130-15-4; 1349245-31-3
• EC号: 204-977-6
• MDL号: MFCD00001676
• Beilstein号: 878524
• 默克索引号: 146395
• PubChem SID: 24849257; 162076639
• PubChem CID: 8530
• CHEMBL: 55934
• Chemspider ID: 8215
• 维基百科标题: 1,4-Naphthoquinone

理论计算性质

• Acid pKa: 12.372473
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4943179
• LogD (pH = 7.4): 1.4943146
• Log P: 1.494318
• 摩尔折射率: 46.1832 cm^3
• 极化性: 16.826122 Å^3
• 极化表面积: 34.14 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

• 溶解度: 0.09 g/L in water
• 熔点: 119-122 °C(lit.); 119-122°C; 120-124 °C; 120-124°C; 123-125 °C; 126 °C; 128.5°C
• 沸点: Begins to sublime at 100 °C
• 闪点: 142°C(288°F)
• 密度: 1.420; 1.422 g/cm3

安全信息

• 保存注意事项: Very Toxic/Light Sensitive
• RTECS编号: QL7175000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T); 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811; UN2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 1; I
• 危险公开号: 24/25-26-36/37/38-43-50; 25-26-36/37/38-43-50; R:25
• 安全公开号: 26-28-36/37-45-61; 26-36/37-45-61; S:28-29-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H311-H330-H315-H319-H317-H335-H400; H301-H315-H319-H330-H334-H335-H400
• GHS警示性声明: P260-P273-P284-P301 + P310-P305 + P351 + P338-P310; P280H-P273-P305+P351+P338-P302+P352-P309-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

产品相关信息

• 纯度: ≥96.5% (HPLC); ≥98.5% (HPLC); 97%; 97+% (dry wt.), cont. up to 5% water
• 级别: puriss.; purum
• Empirical Formula (Hill Notation): C10H6O2

详细说明

MP Biomedicals - 05209586

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 152757

包装
100, 500 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - N377690

1-Naphthyl Pyrovalerone is a structural isomer of Naphyrone (N377700), having the napthyl group attached at the 1, rather than 2, position. The physiological and toxicological properties of this compound have not been reported. This product is intended fo