1,2-dimethylbenzene

• ChemBase编号: 2734
• 分子式: C8H10
• 平均质量: 106.165
• 单一同位素质量: 106.07825032
• SMILES: Cc1ccccc1C
• Canonical SMILES: Cc1ccccc1C
• InChI: InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
• InChIKey: CTQNGGLPUBDAKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethylbenzene; 1,2-xylene
• IUPAC传统名: ortho-xylene; 1,2-dimethylbenzene
• 别名: 1,2-二甲苯; 邻二甲苯; 邻二甲苯, 光谱级; 邻二甲苯, HPLC级; 1,2-Dimethylbenzene; o-Xylene; Ortho-Xylene; o-Xylene, Spectrophotometric Grade; o-Xylene, HPLC Grade; O-Xylene; o-XYLENE REAGENT GRADE; o-XYLENE, CERTIFIED GRADE

登记号

• CAS号: 95-47-6
• EC号: 215-535-7; 202-422-2
• MDL号: MFCD00008519
• Beilstein号: 1815558
• 默克索引号: 1410081
• PubChem SID: 24890182; 24890180; 24857737; 24872136; 24857818; 160966183; 24890181; 46508924; 24860336
• PubChem CID: 7237
• CHEBI ID: 28063
• CHEMBL: 45005
• Chemspider ID: 6967
• DrugBank ID: DB03029
• KEGG ID: C07212
• 美国药典/FDA物质标识码: Z2474E14QP
• 维基百科标题: O-Xylene

理论计算性质

JChem

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.0000887
• LogD (pH = 7.4): 3.0000887
• Log P: 3.0000887
• 摩尔折射率: 36.1404 cm^3
• 极化性: 13.927331 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

ALOGPS 2.1

• Log P: 3.16
• LOG S: -2.71
• 溶解度: 2.05e-01 g/l

分子性质

理化性质

• 溶解度: insoluble in water; very soluble in diethyl ether; very soluble in ethanol
• 外观: Colorless liquid; Liquid
• 熔点: -24°C; -25°C; -26--23 °C(lit.); -47.9 - 13.3 °C
• 沸点: 138.3 - 141.4 °C at 10130 hPa; 143-145 °C; 143-145 °C(lit.); 143-145°C; 144.4°C
• 闪点: 31 °C; 32 °C; 32°C(89°F); 87.8 °F; ca. 25 °C (closed cup)
• 自燃点: 465 - 525 °C; 867 °F
• 密度: .84 g/cm^3 at 25 °C; 0.877; 0.879 g/mL at 20 °C(lit.)
• 折射率: 1.5050; 1.50545; n20/D 1.505; n20/D 1.505(lit.)
• 蒸汽压: <0.1 atm ( 21.1 °C); 16 mmHg ( 37.7 °C); 7 mmHg ( 20 °C); 88 - 120 hPa at 25 °C
• 蒸汽密度: 3.7 (air = 1); 3.7 (vs air)
• 紫外吸收波长: λ: 288 nm Amax: 1.00; λ: 300 nm Amax: 0.40; λ: 325 nm Amax: 0.05; λ: 350-400 nm Amax: 0.01
• 粘度: 1.1049 cP at 0 °C; 0.8102 cP at 20 °C

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: ZE2450000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1307; UN1307
• 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; II; III
• 澳大利亚Hazchem: 3Y
• 危险公开号: 10-20/21-38; R:10-20/21-38-53; R11 R20 R21 R38
• 安全公开号: 25; S:16-23-25-28-29-36/37/39; S25
• 欧盟危险货物分类: F1
• 欧盟危险识别号(EUHIN): 3B
• 美国ERG指导号: 130
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• NFPA704:
  

  3

  2

  0
• 爆炸极限: 7 %
• GHS危险声明: H226-H312 + H332-H315; H226-H312-H315-H332; H226-H312-H332-H315
• GHS警示性声明: P210-P262-P302+P352; P280
• 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 1307 3/PG 3

产品相关信息

• 纯度: ≥95%; ≥98.0%; ≥98.0% (GC); ≥98.5%; ≥99.0% (GC); ≥99.5% (GC); 96% min; 97%; 98%; 99%
• 级别: analytical standard; analytical standard, for environmental analysis; anhydrous; CHROMASOLV® Plus; for HPLC; puriss. p.a.; purum; REAGENT; reagent grade; SAJ special grade; spectrophotometric grade
• 包装: ampule of 5000 mg
• 蒸发残渣: <0.0003%; <0.0005%; ≤0.002%
• 杂质: <0.003% water; <0.005% water(100 mL pkg); <0.020% water; <0.040% water; ≤0.4% toluene (GC); ≤0.6% m- and p-xylene (GC)
• 痕量阳离子: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• 有效期: (limited shelf life, expiry date on the label)
• 提纯方法: glass distillation
• λ: H2O reference
• 线性分子式: C6H4(CH3)2

详细说明

MP Biomedicals - 02158694

Reagent Grade
GC Assay = Minimum 95%
Boiling Range = 143.5-144.5 °C
Specific Gravity at 20°C = 0.88

DrugBank - DB03029

Drug information: experimental

Sigma Aldrich - X1040

包装
1, 4 L in glass bottle
20 L in steel drum

Sigma Aldrich - 295884

包装
1, 2 L in glass bottle
100 mL in glass bottle
法律信息
CHROMASOLV 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 294780

包装
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - 335649

包装
1, 2 L in glass bottle