methyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 89094
• 分子式: C8H10O3S
• 平均质量: 186.2282
• 单一同位素质量: 186.03506518
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OC
• Canonical SMILES: COS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3
• InChIKey: VUQUOGPMUUJORT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: methyl 4-methylbenzenesulfonate
• 别名: 对甲苯磺酸甲酯; Methyl p-toluenesulfonate; Methyl 4-methylbenzenesulphonate; Methyl tosylate; Methyl toluene-4-sulphonate 98%; Methyl p-tosylate; p-Toluenesulfonic acid methyl ester; METHYL p-TOLUENESULFONATE; 2,4,5,6[1H,3H]Pyrimidinetetrone 5-oxime; VIOLURIC ACID MONOHYDRATE; methyl 4-methylbenzenesulfonate

登记号

• CAS号: 28804-47-9; 26351-19-9; 80-48-8
• EC号: 201-283-5
• MDL号: MFCD00008417
• Beilstein号: 609209
• PubChem SID: 24889277; 24849783; 162075980
• PubChem CID: 6645

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0455346
• LogD (pH = 7.4): 2.0455346
• Log P: 2.0455346
• 摩尔折射率: 46.204 cm^3
• 极化性: 18.78037 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 24-28°C; 24-28°C; 25-28 °C; 25-28 °C(lit.); 28 - 30°C; 28-29 °C
• 沸点: 140°C/20mm; 144-145 °C/5 mmHg(lit.); 144-146°C/5mm; 157 °C at 8 mmHg (decomposes at 262 °C)
• 闪点: >110°C; 113 °C; 152°C(305°F); 235.4 °F
• 自燃点: 896 °F
• 密度: 1.23 at 25 °C (water = 1); 1.234; 1.234 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.5172(lit.)
• 蒸汽压: 1 mmHg ( 20 °C)
• 蒸汽密度: 6.45 (air = 1); 6.45 (vs air)
• 疏水性(logP): 1.32

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Corrosive/Harmful/Mutagenic/Moisture Sensitive/Keep Cold/Store under Argon; Moisture Sensitive
• RTECS编号: XT7000000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3261; UN1759
• 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; III
• 危险公开号: 22-34-43; 22-34-43-68; R:22
• 安全公开号: 20-26-36/37/39-45; 26-36/37/39-45; S:36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H317-H314-H318-H341; H302-H314-H317
• GHS警示性声明: P260-P301+P310-P303+P361+P353-P305+P351+P338-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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (GC); 95%; 95+%; 98%
• 级别: purum
• 杂质: ≤3% water
• 线性分子式: CH3C6H4SO3CH3

详细说明

MP Biomedicals - 02155673

1 ml = approx. 1.23 g POSSIBLE CARCINOGEN!

MP Biomedicals - 02158300

Monohydrate

Sigma Aldrich - 158992

包装
100, 500 g in poly bottle

参考文献

• Found to give quantitative alkylation of the lithio-derivatives of enol acetates, whereas alkyl iodides give only modest yields: Synth. Commun., 3, 67 (1973).