4-Methylcatechol - CAS 452-86-8

Catalog:	BB025822
Product Name:	4-Methylcatechol
CAS:	452-86-8
Synonyms:	4-methylbenzene-1,2-diol

Technical Data

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Computed Properties

IUPAC Name:	4-methylbenzene-1,2-diol
Description:	4-Methylcatechol (CAS# 452-86-8) is a potent inducer of nerve growth factor (NGF) synthesis in vitro and in vivo.
Molecular Weight:	124.14
Molecular Formula:	C7H8O2
Canonical SMILES:	CC1=CC(=C(C=C1)O)O
InChI:	InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
InChI Key:	ZBCATMYQYDCTIZ-UHFFFAOYSA-N
Boiling Point:	251 °C
Melting Point:	62-69 °C
Purity:	98 %
Density:	1.129 g/cm³
Solubility:	2.49e+004 mg/L at 25 °C (est)
Appearance:	White to brown powder or chunks
LogP:	1.40620
Vapor Pressure:	0.0028 [mmHg]

Publication Number	Title	Priority Date
WO-2021127079-A1	Large scale production of catechol-containing polymers	20191220
WO-2021127612-A1	Biomass-based pesticides and methods of making the same	20191219
WO-2021127282-A1	Substituted 1,2, 4-triazoles and methods of use	20191218
WO-2021127013-A1	Highly efficient myeloperoxidase activatable imaging agents	20191217
WO-2021124059-A1	Bonded abrasive article and method of making the same	20191216

PMID	Publication Date	Title	Journal
29473434	20181101	4-Methylcatechol stimulates apoptosis and reduces insulin secretion by decreasing betacellulin and inhibin beta-A in INS-1 beta-cells	Human & experimental toxicology
28843840	20171001	Structure-activity relationships and molecular docking of thirteen synthesized flavonoids as horseradish peroxidase inhibitors	Bioorganic chemistry
22383217	20121001	Nerve sprouting contributes to increased severity of ventricular tachyarrhythmias by upregulating iGluRs in rats with healed myocardial necrotic injury	Journal of molecular neuroscience : MN
22864391	20121001	H-point curve isolation method for determination of catechol in complex unknown mixtures	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
22943296	20120904	Agonistic effect of polyunsaturated fatty acids (PUFAs) and its metabolites on brain-derived neurotrophic factor (BDNF) through molecular docking simulation	Lipids in health and disease

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GHS Hazard Statement:	H302 (10.34%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (10.34%): 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 (98.28%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	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
Signal Word:	Warning

Complexity:	92.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	124.052429494
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	124.052429494
Rotatable Bond Count:	0
Topological Polar Surface Area:	40.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4