2-Methylanisole - CAS 578-58-5

Catalog:	BB029849
Product Name:	2-Methylanisole
CAS:	578-58-5
Synonyms:	1-methoxy-2-methylbenzene

Technical Data

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Computed Properties

IUPAC Name:	1-methoxy-2-methylbenzene
Description:	2-Methylanisole (CAS# 578-58-5) is a volitile compound found in essential food oils.
Molecular Weight:	122.16
Molecular Formula:	C8H10O
Canonical SMILES:	CC1=CC=CC=C1OC
InChI:	InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3
InChI Key:	DTFKRVXLBCAIOZ-UHFFFAOYSA-N
Boiling Point:	170-172 °C
Melting Point:	-34.1 °C
Purity:	99 %
Density:	0.985 g/cm³
Solubility:	450.4 mg/L at 25 °C (est)
Appearance:	Clear colorless to light yellow liquid
Storage:	Flammables area
LogP:	2.00360
Vapor Pressure:	1.5 [mmHg]

Publication Number	Title	Priority Date
WO-2021122740-A1	Polycyclic compounds for organic electroluminescent devices	20191219
WO-2021126693-A1	Gem-disubstituted piperidine melanocortin subtype-2 receptor (mc2r) antagonists and uses thereof	20191218
WO-2021123785-A1	Dna polymerase theta inhibitors	20191217
WO-2021125011-A1	Polymer, composition for organic electroluminescent element, composition for forming hole transport layer or hole injection layer, organic electroluminescent element, organic el display device, and organic el illuminator	20191216
US-2021179768-A1	High stress thermal plastic polyurethane, its preparing formulation and making process	20191213

PMID	Publication Date	Title	Journal
22250136	20120109	Chiral ammonium-capped rhodium(0) nanocatalysts: synthesis, characterization, and advances in asymmetric hydrogenation in neat water	ChemSusChem
22545017	20120101	The role of neurokinin-1 receptor in the microenvironment of inflammation and cancer	TheScientificWorldJournal
20023994	20100114	Ligand effects in chromium diphosphine catalysed olefin co-trimerisation and diene trimerisation	Dalton transactions (Cambridge, England : 2003)
19348458	20090504	Properties of the [M(dppm)2M']2+ building blocks (M, M' = Pd or Pt): site selectivity, emission features, and frontier orbital analysis	Inorganic chemistry
19231874	20090320	(+)- and (-)-mutisianthol: first total synthesis, absolute configuration, and antitumor activity	The Journal of organic chemistry

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GHS Hazard Statement:	H226 (10.82%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P312, P303+P361+P353, P330, P370+P378, P403+P235, and P501
Signal Word:	Warning

Complexity:	80.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	122.073164938
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	122.073164938
Rotatable Bond Count:	1
Topological Polar Surface Area:	9.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7