结构:COc1cc(O)cc(OC)c1OC
HCID69505

3,4,5-Trimethoxyphenol

C9H12O4184.19 g/molCAS 642-71-7

IDENTITY

结构与身份

标准 SMILES
COc1cc(O)cc(OC)c1OC
InChIKey
VTCDZPUMZAZMSB-UHFFFAOYSA-N
分子式
C9H12O4
平均分子量
184.19 g/mol
单同位素质量
184.07355886

COMPUTED

结构计算性质

已同步
XLogP
0.5
极性表面积
47.9 Ų
氢键供体
1
氢键受体
4
可旋转键
3
重原子
13
形式电荷
0
复杂度
137

PROPERTIES

实验与物化性质

来源:PubChem
Kovats Retention Index

1614;1599

3049;3049;3044;3060;3026;3060;3065

Collision Cross Section

133.5 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

145.13 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];130.28 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];132.66 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];145.67 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

GHS

GHS 分类

来源:PubChem
GHS Classification

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

HAZARDS

危害信息

来源:PubChem
Hazard Classes and Categories

Skin Irrit. 2 (100%);Eye Irrit. 2 (100%);STOT SE 3 (97.8%)

ALIASES

名称与别名

66
3,4,5-TrimethoxyphenolAntiarol642-71-7Phenol, 3,4,5-trimethoxy-WXG8D4R582EINECS 211-387-2AI3-38432CHEBI:2760DTXSID20214405TRIMETHOXYPHENOL, 3,4,5-3',4',5'-TRIMETHOXYPHENOLRefChem:485777DTXCID80136896211-387-2MFCD000083893,4,5-trimethoxy-phenolantiaiol3,4,5-TRIMETHOXY PHENOLSpectrum_000525SpecPlus_000623

REACTIONS

参与反应

40
HRID125851

Training data from https://doi.org/10.1039/C8SC04228D (2/10)

作为反应物
HRID 125851 方程式

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

查看条件与参与物
HRID663999

Training data from https://doi.org/10.1039/C8SC04228D (3/10)

作为反应物
HRID 663999 方程式

Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

查看条件与参与物
HRID669462

Training data from https://doi.org/10.1039/C8SC04228D (3/10)

作为反应物
HRID 669462 方程式

Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

查看条件与参与物