452-86-8
Product Name:
4-Methylcatechol
Formula:
C7H8O2
Synonyms:
3,4-Dihydroxytoluene;4-Methyl-1,2-benzenediol
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CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | White or light brown solid; [Alfa Aesar MSDS] |
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Boiling Point | 251 °C |
Melting Point | 65 °C |
Vapor Pressure | 0.0028 [mmHg] |
LogP | 1.37 |
Ionization Efficiency | Positive |
Collision Cross Section | 121 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)] |
Kovats Retention Index | 1246.1 |
Chemical Classes | Other Classes -> Phenols |
SAFETY INFORMATION
Signal word | Warning |
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Pictogram(s) |
Skull and Crossbones Acute Toxicity GHS06 |
GHS Hazard Statements |
H301:Acute toxicity,oral H311:Acute toxicity,dermal H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H332:Acute toxicity,inhalation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. |
COMPUTED DESCRIPTORS
Molecular Weight | 124.14 g/mol |
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XLogP3 | 1.4 |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 0 |
Exact Mass | 124.052429494 g/mol |
Monoisotopic Mass | 124.052429494 g/mol |
Topological Polar Surface Area | 40.5 Ų |
Heavy Atom Count | 9 |
Formal Charge | 0 |
Complexity | 92.9 |
Isotope Atom Count | 0 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Covalently-Bonded Unit Count | 1 |
Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
4-methylcatechol is a methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies. It has a role as a hapten, a carcinogenic agent, an antioxidant, a human metabolite and a plant metabolite.