2,6-dimethylphenol

• ChemBase编号: 69982
• 分子式: C8H10O
• 平均质量: 122.1644
• 单一同位素质量: 122.07316494
• SMILES: c1(c(cccc1C)C)O
• Canonical SMILES: Cc1cccc(c1O)C
• InChI: InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
• InChIKey: NXXYKOUNUYWIHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethylphenol
• IUPAC传统名: 2,6-dimethylphenol
• 别名: 2-羟基间二甲苯; 连间二甲苯酚; 2,6-二甲基苯酚; 2,6-二甲基苯酚; 2,6-二甲苯酚; 2-Hydroxy-m-xylene; vic.-m-Xylenol; 2,6-Dimethylphenol; 4-Hydroxy-o-xylene; 3,4-Xylenol; 2-Hydroxy-m-xylene; 2,6-Xylenol; 2,6-Xylenol; 2,6-Dimethylphenol; 2,6-Dimethylphenol; 2,6-Xylenol

登记号

• CAS号: 95-65-8; 576-26-1
• EC号: 209-400-1
• MDL号: MFCD00002240
• Beilstein号: 1446677
• 默克索引号: 1410082
• PubChem SID: 24901585; 24893531; 24867802; 162035707; 24893533; 24862396
• PubChem CID: 11335
• Chemspider ID: 13839174; 6979
• FEMA编号: 3249
• 美国药典/FDA物质标识码: 4L479F5JU6; I8N0RO87OV
• 维基百科标题: 3,4-Xylenol; 2,6-Xylenol
• 欧洲委员会编号: 11261
• Flavis Number: 4.042

理论计算性质

• Acid pKa: 10.732211
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.6965208
• LogD (pH = 7.4): 2.6963222
• Log P: 2.6965232
• 摩尔折射率: 38.1213 cm^3
• 极化性: 14.47257 Å^3
• 极化表面积: 20.23 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: 43-45 °C(lit.); 43–45 °C; 43-48 °C; 44-48°C; 44-48°C; ca. 45.6 °C with sublimation
• 沸点: 203 °C(lit.); 203°C; 203°C; 227°C; ca. 201 °C at 1013.2 hPa
• 闪点: 110 °C; 186.8 °F; 187 °F; 73 °C (closed cup); 78°C(172°F); 86 °C; 86 °C
• 自燃点: 1110 °F
• 密度: 1.132 g/cm^3 at 25 °C; 1.15
• 蒸汽压: .2 hPa at 20 °C
• 感官: medicinal

安全信息

• 保存条件: 2-8°C
• 保存注意事项: TOXIC
• RTECS编号: ZE6125000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 2261; 2811; UN2261
• 德国WGK号: 2
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2; II; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 24/25-34-51/53; R:24/25-34-51/53
• 安全公开号: 26-36/37/39-45-61; S:26-45-61-36/37/39
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154
• TSCA收录: false; 是
• GHS危险品标识: GHS05; GHS06; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H311-H314-H318-H411-H401; H301-H311-H314-H411
• GHS警示性声明: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P273-P280-P301 + P310-P305 + P351 + P338-P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2261 6.1/PG 2

药理学性质

• 相关基因信息: human ... GABRA1(2554)

产品相关信息

• 纯度: ≥98.0% (GC); ≥99%; ≥99.5%; 95+%; 98%; 99%
• 级别: analytical standard; NI; PESTANAL®, analytical standard; purum
• 包装: ampule of 1000 mg
• 线性分子式: (CH3)2C6H3OH

详细说明

MP Biomedicals - 02157837

Crystalline

MP Biomedicals - 05205117

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W324906

包装
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - D175005

包装
100, 500 g in poly bottle

Sigma Aldrich - D174904

包装
5, 25 g in glass bottle

Sigma Aldrich - 36715

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

参考文献

• O-Alkylation of this hindered phenol by alkyl halides has been achieved using NaOH with micellar catalysis by (1-Hexadecyl)trimethylammonium bromide, A15235: Tetrahedron, 44, 6677 (1988). Alkylation of the Li salt with MeI occurs preferentially on carbon to give the dimer of 2,6,6-trimethyl-2,4-cyclohexadienone: Org. Synth. Coll., 5, 1092 (1973).
• Addition of lithiated 2,6-dimethylphenyl esters of alkanoic acids to carbonyl compounds has been used in a highly diastereoselective synthesis of ?-hydroxy acids. In some cases, only one of the two possible diastereomers is formed. For list of examples, see: Org. Synth. Coll., 7, 190 (1990).