9H-xanthen-9-ol

• ChemBase编号: 75727
• 分子式: C13H10O2
• 平均质量: 198.2173
• 单一同位素质量: 198.06807956
• SMILES: OC1c2c(cccc2)Oc2ccccc12
• Canonical SMILES: OC1c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H
• InChIKey: JFRMYMMIJXLMBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9H-xanthen-9-ol
• IUPAC传统名: xanthydrol
• 别名: 占吨氢醇 溶液; 9-羟基呫吨; 氧杂蒽醇; 占吨醇; 9-羟基吨氢醇; NSC 4038; Xanthydrol solution; Xanthydrol; 9-Hydroxyxanthene; 9-Xanthenol; XANTHYDROL; Xanthanol; 9-Hydroxyxanthenl; 9-Xanthydrol; Xanthen-9-ol; Xanthydrol solution; 9H-Xanthen-9-ol; 9-Hydroxyxanthene

登记号

• CAS号: 90-46-0
• EC号: 201-996-1
• MDL号: MFCD00005057
• Beilstein号: 10395
• PubChem SID: 162040645; 24890172; 24855221; 24890173
• PubChem CID: 72861
• Chemspider ID: 65693
• 维基百科标题: Xanthydrol

理论计算性质

• Acid pKa: 13.211562
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.5171776
• LogD (pH = 7.4): 2.5171769
• Log P: 2.5171776
• 摩尔折射率: 57.3395 cm^3
• 极化性: 22.379759 Å^3
• 极化表面积: 29.46 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: Chloroform; Methanol; methanol: soluble0.1 g/mL, clear
• 外观: White Solid
• 熔点: 122-124 °C; 122-126°C; 123-125°C; 124-126 °C (Goldberg); 124-127°C; 127-128 °C(lit.)
• 闪点: 11 °C; 51.8 °F
• 密度: 0.83 g/mL at 20 °C

安全信息

• 保存条件: 0°C, Protect from light; Refrigerator
• 保存注意事项: Irritant/Light Sensitive/Keep Cold; Light Sensitive
• RTECS编号: ZD5710000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T)
• 联合国危险货物编号: 1230
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-23/24/25-39/23/24/25; R42 R43
• 安全公开号: 16-36/37-45; S22 S36 S37 S45
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H225-H301 + H311 + H331-H370
• GHS警示性声明: P210-P260-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1230 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0% (HPLC); 98%; 98+%
• 浓度: ~10% in methanol
• 杂质: ~1% xanthone
• 品质说明: for the detection of urea
• Empirical Formula (Hill Notation): C13H10O2

详细说明

MP Biomedicals - 02152268

Colorimetric reagent for tryptophan.

Sigma Aldrich - 252573

包装
5, 25 g in glass bottle

Sigma Aldrich - 95580

Other Notes
用于检测尿素的试剂1

Toronto Research Chemicals - X743650

Intermediate in the preparation of Propantheline Bromide.

参考文献

• Used in the protection of thiols as their S-xanthenyl (Xan) thioethers, by reaction in the presence of TFA. The Xan group can also be cleaved using TFA in dichloromethane in the presence of triethylsilane as a cation scavenger, or with iodine in acetic acid: J. Org. Chem., 62, 3841 (1997).