ethylbenzene

• ChemBase编号: 1496
• 分子式: C8H10
• 平均质量: 106.165
• 单一同位素质量: 106.07825032
• SMILES: CCc1ccccc1
• Canonical SMILES: CCc1ccccc1
• InChI: InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: YNQLUTRBYVCPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethylbenzene
• IUPAC传统名: ethylbenzene
• 别名: 乙苯 溶液; 乙苯; Ethylbenzol; Phenylethane; Ethylbenzene solution; Ethylbenzene; ETHYLBENZENE, CERTIFIED GRADE; Ethylbenzene

登记号

• CAS号: 100-41-4
• EC号: 212-742-4; 200-659-6; 202-849-4
• MDL号: MFCD00011647
• Beilstein号: 1901871
• PubChem SID: 160964955; 24871975; 24882089; 24864910; 24845422; 24872243; 46507767; 24872244; 24872245; 24845423; 24882106; 24872060; 24894395; 24879217; 24857882
• PubChem CID: 7500
• CHEBI ID: 16101
• CHEMBL: 371561
• Chemspider ID: 7219
• DrugBank ID: DB01722
• KEGG ID: C07111
• 美国药典/FDA物质标识码: L5I45M5G0O
• 维基百科标题: Ethylbenzene

理论计算性质

JChem

• 摩尔折射率: 35.7002 cm^3
• 极化性: 14.010122 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.9312358
• LogD (pH = 7.4): 2.9312358
• Log P: 2.9312358

ALOGPS 2.1

• 溶解度: 1.36e-01 g/l
• Log P: 3.27
• LOG S: -2.89

分子性质

理化性质

• 溶解度: 0.015 g/100 mL (20 °C) in water; 0.169 mg/mL at 25 oC [SANEMASA,I et al. (1982)]
• 外观: Clear, colorless liquid
• 熔点: -95 °C; -95 °C(lit.); -95°C
• 沸点: 136 °C(lit.); 136°C; 136.2 °C at 1013 hPa
• 闪点: 11 °C; 12.8 °C (open cup); 15 °C; 15-20 °C; 51.8 °F; 59 °F
• 自燃点: 432 °C at 1013 hPa; 810 °F
• 密度: .867 g/cm^3 at 20 °C; 0.8665 g/mL; 0.867 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.495; n20/D 1.495(lit.); n20/D 1.496
• 蒸汽压: 10 mmHg ( 20 °C); 19 mmHg ( 37.7 °C); 9.5 hPa at 20 °C
• 蒸汽密度: 3.66 (air = 1); 3.7 (vs air)
• 疏水性(logP): 3.15 [HANSCH,C ET AL. (1995)]
• 粘度: 0.669 cP at 20 °C

安全信息

• 保存条件: Room Temperature (15-30°C), Store Under Nitrogen
• 保存注意事项: Irritant
• RTECS编号: DA0700000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1175; 1230; 1888; 2810
• 德国WGK号: 1; 2; 3
• 联合国危险货物等级: 3; 6.1
• 联合国危险货物包装类别(PG): 2; 3; II
• 澳大利亚Hazchem: 3YE
• 危险公开号: 11-20; 11-23/24/25-39/23/24/25; 22-38-40-48/20/22; 45-46-23/24/25-36/37/38; R:11-20; R11 R20
• 安全公开号: 16-24/25-29; 24/25-36/37; 26-36/37-45; 36/37; 53-23-26-36/37/39-45; 7-16-36/37-45; S:16-29-24/25; S2 S16 S24/25 S29
• 欧盟危险货物分类: F1
• 欧盟危险识别号(EUHIN): 3B
• 美国ERG指导号: 129
• GHS危险品标识: GHS02; GHS06; GHS07; GHS08
• GHS警示词: Danger; Warning
• 主要危害: Flammable
• NFPA704:
  

  3

  2
• 爆炸极限: 6.7 %
• GHS危险声明: H225-H301-H311-H331-H370; H225-H332; H302-H315-H351-H373; H315-H351-H373
• GHS警示性声明: P210; P210-P260-P280-P301 + P310-P311; P281
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1175 3/PG 2; UN 1230 3/PG 2; UN 1888 6.1/PG 3; UN 2810 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0%; ≥98.0% (GC); ≥99.0% (GC); ≥99.5% (GC); 99%; 99.8%
• 浓度: 0.1% in chloroform-d ("100%", 99.96 atom % D); 0.1% in chloroform-d (99.8 atom % D); 1% in chloroform-d; 10% in chloroform-d (99.8 atom % D); 200 μg/mL in methanol; 5% in chloroform-d (99.8 atom % D); 5000 μg/mL in methanol
• 级别: analytical standard; anhydrous; NMR reference standard; puriss. p.a.; purum; ReagentPlus®; SAJ special grade
• 主要成分: TMS, 0.01%; TMS, 0.1%; TMS, 1%; TMS, 2%
• 包装: ampule of 1 mL; ampule of 5000 mg
• 蒸发残渣: <0.0005%
• 杂质: <0.002% water; <0.005% water(100 mL pkg); ≤0.3% toluene
• 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)
• NMR tube O.D. × L: 10 mm × 8 in.; 3 mm × 8 in.; 5 mm × 8 in.; 6.5 mm × 8 in.; 8 mm × 8 in.
• NMR tube wall thickness: 0.24 mm , ultra-thin wall; 0.24 mm , ultra-wall thickness
• 外径: 5 mm
• 核磁管外径: 10 mm; 3 mm; 5 mm
• 线性分子式: C6H5C2H5

详细说明

MP Biomedicals - 02157971

1 ml = approx. 0.87 g.

DrugBank - DB01722

• Drug Groups: experimental
• External Links: Wikipedia

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