2,6-dimethylnaphthalene

• ChemBase编号: 139859
• 分子式: C12H12
• 平均质量: 156.22368
• 单一同位素质量: 156.09390038
• SMILES: Cc1ccc2cc(ccc2c1)C
• Canonical SMILES: Cc1ccc2c(c1)ccc(c2)C
• InChI: InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3
• InChIKey: YGYNBBAUIYTWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethylnaphthalene
• IUPAC传统名: 2,6-dimethylnaphthalene
• 别名: 2,6-二甲基萘; 二甲基萘，异构体混合物; 2,6-Dimethylnaphthalene; Dimethylnaphthalene, mixture of isomers; 2,6-dimethylNaphthalene

登记号

• CAS号: 28804-88-8; 581-42-0
• EC号: 249-241-5; 209-464-0
• MDL号: MFCD00004120
• Beilstein号: 1903544
• PubChem SID: 162234107; 24847732; 24847095
• PubChem CID: 11387

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.9895654
• LogD (pH = 7.4): 3.9895654
• Log P: 3.9895654
• 摩尔折射率: 52.5906 cm^3
• 极化性: 21.579826 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: 106-110 °C(lit.)
• 沸点: 262 °C(lit.)
• 闪点: 113 °C; 235.4 °F
• 密度: 1.01 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.6088(lit.)

安全信息

• 德国WGK号: 3
• GHS危险品标识: GHS09
• GHS警示词: Warning
• GHS危险声明: H400
• GHS警示性声明: P273
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US); Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... CYP1A2(1544); human ... CYP1A2(1544), CYP2A6(1548)mouse ... Cyp2a5(13087)

产品相关信息

• 纯度: ≥98.0% (GC); 97%; 99%
• 级别: purum
• 线性分子式: C10H6(CH3)2

详细说明

Sigma Aldrich - 126535

包装
1, 5 g in glass bottle

Sigma Aldrich - 112410

包装
250 g in glass bottle
Application
Pollutant / Analyte involved in:
• Reactions with chlorine atoms for assessing the reactions environmental impact1
• Studies acting as a marker ion for heavy-duty vehicle emissions and investigations into stability of single particle tracers2
• Effect of pretreatment with carbonic acid on "HyperCoal" or ash-free coal production3
• Comparing the response of biomarkers to diagnose ecological impact of iol spills4
• Investigating the effects of polymer modification on the properties and microstructure of model asphalt systems5
• Applying Hansen solubility parameters theory to carbon nanotubes6