1,3,5-trimethylbenzene

• ChemBase编号: 77662
• 分子式: C9H12
• 平均质量: 120.19158
• 单一同位素质量: 120.09390038
• SMILES: Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
• InChIKey: AUHZEENZYGFFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethylbenzene
• IUPAC传统名: TMB; mesitylene
• 别名: 1,3,5-三甲基苯; 均三甲苯; 均三甲苯; 1,3,5-三甲基苯; Mesitylene; 1,3,5-Trimethylbenzene; 1,3,5-Trimethylbenzene; Mesitylene; 1,3,5-Trimethylbenzene; sym-Trimethylbenzene; Mesitylene

登记号

• CAS号: 108-67-8
• EC号: 203-604-4
• MDL号: MFCD00008538
• Beilstein号: 906806
• 默克索引号: 145907
• PubChem SID: 24883002; 162042534; 24897145; 24883005; 24867747; 24883007
• PubChem CID: 7947
• CHEBI ID: 34833
• Chemspider ID: 7659
• KEGG ID: C14508
• 维基百科标题: Mesitylene

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.51351
• LogD (pH = 7.4): 3.51351
• Log P: 3.51351
• 摩尔折射率: 41.1816 cm^3
• 极化性: 15.690671 Å^3
• 极化表面积: 0.0 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: -44.8 °C; -45 °C(lit.); -45°C; -45°C
• 沸点: 163-165°C; 163-166 °C(lit.); 163-166°C; 164.7 °C
• 闪点: 127.4 °F; 44°C(111°F); 53 °C; 53°C
• 自燃点: 1022 °F
• 密度: 0.8637 g/cm3 at 20 °C; 0.864; 0.864 g/mL at 25 °C(lit.); 0.865
• 折射率: 1.499; 1.4990; n20/D 1.499; n20/D 1.499(lit.)
• 蒸汽压: 14 mmHg ( 55 °C); 2.49 mmHg ( 25 °C)
• 蒸汽密度: 4.1 (vs air)

安全信息

• 保存注意事项: Irritant/Flammable
• RTECS编号: OX6825000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2325; UN2325
• 德国WGK号: 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-37-51/53
• 安全公开号: 2-61; 61; R
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07; GHS09
• GHS警示词: Warning
• 爆炸极限: 0.88-6.1 %, 100 °F
• GHS危险声明: H226-H335-H411
• GHS警示性声明: P210-P241-P261-P303+P361+P353-P405-P501A; P261-P273
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2325 3/PG 3

产品相关信息

• 纯度: ≥98.0% (GC); ≥99.0% (GC); ≥99.8% (GC); 95+%; 97%; 98%; 98+%
• 级别: analytical standard; puriss.; purum; reagent grade
• 包装: ampule of 1000 mg
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: C6H3(CH3)3

详细说明

MP Biomedicals - 05212410

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 140864

包装
玻璃瓶包装

Sigma Aldrich - M7200

包装
10 L in ss drum
5, 100, 500 mL in glass bottle

参考文献

• The Adams modification of the Gattermann reaction for aromatic formylation by reaction with Zinc cyanide, L15836, and HCl is exemplified: Org. Synth. Coll., 3, 549 (1955). The Vilsmeier formylation (see N,N-Dimethylformamide, A13547), has been extended to less activated substrates, including mesitylene, by use of the combination of DMF and triflic anhydride: J. Chem. Soc., Chem. Commun., 1571 (1990).
• For conversion to mesitoic acid by Friedel-Crafts reaction with oxalyl chloride, and aqueous work-up, see: Org. Synth. Coll., 5, 706 (1973).