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  2. 496-78-6
2,4,5-trimethylphenol | 496-78-6

Product Name:2,4,5-trimethylphenol

CAS No:496-78-6
MF:C9H12O
MW:136.19
MDL:MFCD00020050
CID:82373
PubChem ID:10335
Names and Identifiers
  • 2,4,5-trimethylphenol
  • 2,4,5-Trimethylpheno
  • 3PCA9E425C
  • Phenol, 2,4,5-trimethyl-
  • DTXSID2060094
  • MFCD00020050
  • 2,4,5-Trimethylphenol 100 microg/mL in Acetonitrile
  • Pseudocumenol
  • Q27257859
  • Q27257859
  • EINECS 207-832-5
  • EINECS 207-832-5
  • 496-78-6
  • 496-78-6
  • AS-76094
  • AS-76094
  • UNII-3PCA9E425C
  • NSC-38776
  • UNII-3PCA9E425C
  • 5-Hydroxypseudocumene
  • NSC-38776
  • 2,4,5-TRIMETHYLPHENOL
  • 5-Hydroxypseudocumene
  • AKOS000275084
  • 2,4,5-TRIMETHYLPHENOL
  • NSC 38776
  • AKOS000275084
  • NS00031939
  • NSC 38776
  • F87364
  • NS00031939
  • NSC38776
  • F87364
  • SCHEMBL395019
  • NSC38776
  • BRN 2040904
  • SCHEMBL395019
  • 4-06-00-03247 (Beilstein Handbook Reference)
  • BRN 2040904
  • 1-Hydroxy-2,4,5-trimethylbenzene
  • 4-06-00-03247 (Beilstein Handbook Reference)
  • CS-0358957
  • 1-Hydroxy-2,4,5-trimethylbenzene
  • FT-0691409
  • CS-0358957
  • FT-0691409
  • MDL:MFCD00020050
  • InChIKey:VXSCPERJHPWROZ-UHFFFAOYSA-N
  • Inchi:InChI=1S/C9H12O/c1-6-4-8(3)9(10)5-7(6)2/h4-5,10H,1-3H3
  • SMILES:CC1=CC(=C(C=C1C)O)C
Chemical and Physical Properties

Computed Properties

  • 精确分子量: 136.08900
  • 氢键供体数量: 1
  • 氢键受体数量: 1
  • 可旋转化学键数量: 0
  • 同位素质量: 136.088815
  • 重原子数量: 10
  • 复杂度: 111
  • 同位素原子数量: 0
  • 确定原子立构中心数量: 0
  • 不确定原子立构中心数量: 0
  • 确定化学键立构中心数量: 0
  • 不确定化学键立构中心数量: 0
  • 共价键单元数量: 1
  • 疏水参数计算参考值(XlogP): 2.7
  • 互变异构体数量: 9
  • 表面电荷: 0
  • 拓扑分子极性表面积: 20.2

Experimental Properties

  • LogP: 2.31740
  • PSA: 20.23000
  • 折射率: 1.5118 (estimate)
  • 沸点: 232°C
  • 熔点: °C
  • 闪点: 232°C
  • 颜色与性状: 未确定
  • 溶解性: 溶于乙醇、乙醚。
  • 密度: 0.9809 (estimate)
Security Information
  • RTECS号:SN2815000
  • 安全说明:S26-S39
  • 包装等级:III
  • 包装类别:III
  • 风险术语:R37/38; R41
  • 危险品运输编号:UN2430
  • PackingGroup:III
  • 危险类别码:37/38-41
  • TSCA:Yes
  • HazardClass:8
Customs Data
  • 海关编码:2907199090
  • 海关数据:

    中国海关编码:

    2907199090

    概述:

    2907199090 其他一元酚. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%

    申报要素:

    品名, 成分含量, 用途

    Summary:

    2907199090 other monophenols VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

Synthetic Circuit

Synthetic Circuit 1

Reaction Conditions
1.1 Catalysts: Choline chloride ,  Imidazole ;  150 °C
Reference
Insights into alkaline choline chloride-based deep eutectic solvents pretreatment for Populus deltoides: Lignin structural features and modification mechanism
Li, Haichao; et al, International Journal of Biological Macromolecules, 2021, 193, 319-327
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