uspto-grants-2016_09 · 10.6084/m9.figshare.5104873.v1 · US09434724B2
查看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
- 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
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
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
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
Regulatory Information
4-Methylcatechol: Does not have an individual approval but may be used under an appropriate group standard
PHARMACOLOGY
药理信息
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
REACTIONS
参与反应
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