结构:Cc1ccc(O)c(O)c1
HCID9958

4-Methylcatechol

4-methylbenzene-1,2-diol

C7H8O2124.14 g/molCAS 452-86-8

IDENTITY

结构与身份

标准 SMILES
Cc1ccc(O)c(O)c1
InChIKey
ZBCATMYQYDCTIZ-UHFFFAOYSA-N
分子式
C7H8O2
平均分子量
124.14 g/mol
单同位素质量
124.05242949

COMPUTED

结构计算性质

已同步
XLogP
1.4
极性表面积
40.5 Ų
氢键供体
2
氢键受体
2
可旋转键
0
重原子
9
形式电荷
0
复杂度
92

PROPERTIES

实验与物化性质

来源:PubChem
LogP

1.37

1.37

Boiling Point

251

Melting Point

65

65 °C

Vapor Pressure

0.0028 [mmHg]

Physical Description

White or light brown solid; [Alfa Aesar MSDS]

Solid

Ionization Efficiency

Positive

-0.28

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Kovats Retention Index

1246.1

1295.1;1293.6;1293;1293.4;1294

2727

Collision Cross Section

121 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

121.5 Ų [M-H]-

GHS

GHS 分类

来源:PubChem
GHS Classification

Warning

H302 (11.9%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (10.2%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (98.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 59 reports by companies from 9 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
Regulatory Information

4-Methylcatechol: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary

A skin and strong eye irritant; Harmful by inhalation; Toxic by ingestion and skin absorption; [Alfa Aesar MSDS] See Catechol.

Hazard Classes and Categories

Acute Tox. 4 (11.9%);Acute Tox. 4 (10.2%);Skin Irrit. 2 (100%);Eye Irrit. 2A (100%);STOT SE 3 (98.3%)

REGULATORY

法规信息

来源:PubChem
Regulatory Information

4-Methylcatechol: Does not have an individual approval but may be used under an appropriate group standard

PHARMACOLOGY

药理信息

来源:PubChem
Metabolism/Metabolites

4-methyl-hydroquinone is a known human metabolite of 4-Methylphenol.

MeSH Pharmacological Classification

Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.

Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.

Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids.

ALIASES

名称与别名

99
4-Methylcatechol452-86-84-methylbenzene-1,2-diol3,4-DihydroxytolueneHomocatechol4-Methyl-1,2-benzenediolHomopyrocatecholp-Methylcatechol1,2-Benzenediol, 4-methyl-Toluene-3,4-diol1,2-Dihydroxy-4-methylbenzenep-Methylpyrocatechol4-Methyl-1,2-dihydroxybenzenePyrocatechol, 4-methyl-2-Hydroxy-4-methylphenolDTXSID5020861CHEBI:1725412GLI7JGB3NSC-17489DTXCID30861

REACTIONS

参与反应

30
HRID124927

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

作为反应物
HRID 124927 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
HRID206765

Training data from https://doi.org/10.1039/C8SC04228D (6/10)

作为反应物
HRID 206765 方程式

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

查看条件与参与物
HRID207558

Training data from https://doi.org/10.1039/C8SC04228D (6/10)

作为反应物
HRID 207558 方程式

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

查看条件与参与物