2-oxo-2H-chromene-6-sulfonyl chloride

• ChemBase编号: 10124
• 分子式: C9H5ClO4S
• 平均质量: 244.6516
• 单一同位素质量: 243.95970732
• SMILES: c1(ccc2c(c1)ccc(=O)o2)S(=O)(=O)Cl
• Canonical SMILES: O=c1ccc2c(o1)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H5ClO4S/c10-15(12,13)7-2-3-8-6(5-7)1-4-9(11)14-8/h1-5H
• InChIKey: HQIPMBGUDSOVEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-2H-chromene-6-sulfonyl chloride
• IUPAC传统名: 2-oxochromene-6-sulfonyl chloride
• 别名: 香豆素-6-磺酰氯; 2-Oxo-2H-1-benzopyran-6-sulfonyl chloride; 6-CS-Cl; Coumarin-6-sulfonyl chloride; Coumarin-6-sulphonyl chloride; 2-Oxo-2H-chromene-6-sulphonyl chloride; Coumarin-6-sulfonyl chloride; 2-oxo-2H-chromene-6-sulfonyl chloride

登记号

• CAS号: 10543-42-7
• MDL号: MFCD01941320
• Beilstein号: 196167
• PubChem SID: 160973431; 24884677
• PubChem CID: 2735833

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7296627
• LogD (pH = 7.4): 1.7296627
• Log P: 1.7296627
• 摩尔折射率: 55.7428 cm^3
• 极化性: 21.855043 Å^3
• 极化表面积: 60.44 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

• 熔点: 110-113°C; 117 - 119°C
• 疏水性(logP): -0.56
• 荧光: λex 360 nm; λem 405 nm in acetonitrile (after derivatization with hexylamine)

安全信息

• 保存注意事项: CORROSIVE; Corrosive; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3261; UN3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 34
• 安全公开号: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-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 3261 8/PG 2

产品相关信息

• 纯度: ≥90% (HPLC); 95%; 97%
• 级别: for fluorescence; technical
• Empirical Formula (Hill Notation): C9H5ClO4S

详细说明

Sigma Aldrich - 66408

Other Notes
Derivatizing agent for amines and phenols; fluorescence is produced in alkaline solution or in the presence of β-CD1,2