3-Methylanisole - CAS 100-84-5

Catalog:	BB000357
Product Name:	3-Methylanisole
CAS:	100-84-5
Synonyms:	1-methoxy-3-methylbenzene

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Computed Properties

IUPAC Name:	1-methoxy-3-methylbenzene
Description:	3-Methylanisole (CAS# 100-84-5) is a useful intermediate for the pharmaceutical, dye and chemical industry.
Molecular Weight:	122.16
Molecular Formula:	C8H10O
Canonical SMILES:	CC1=CC(=CC=C1)OC
InChI:	InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3
InChI Key:	OSIGJGFTADMDOB-UHFFFAOYSA-N
Boiling Point:	175-176 °C
Purity:	98 %
Density:	0.969 g/cm³
Appearance:	Colourless liquid
MDL:	MFCD00008395
LogP:	2.00360
Vapor Pressure:	1.5 [mmHg]

Publication Number	Title	Priority Date
US-2021188829-A1	Chemical Compounds	20191220
WO-2021124155-A1	Benzimidazole derivatives	20191220
WO-2021122868-A1	Compounds for electronic devices	20191219
WO-2021122538-A1	Aromatic compounds for organic electroluminescent devices	20191218
WO-2021122535-A1	Materials for organic electroluminescent devices	20191217

PMID	Publication Date	Title	Journal
22211432	20120221	Assessing the reactivity of free chlorine constituents Cl₂, Cl₂O, and HOCl toward aromatic ethers	Environmental science & technology
22250136	20120109	Chiral ammonium-capped rhodium(0) nanocatalysts: synthesis, characterization, and advances in asymmetric hydrogenation in neat water	ChemSusChem
21899283	20111007	Expedient Route to the functionalized calyciphylline A-type skeleton via a Michael addition-RCM strategy	Organic letters
19598200	20090101	Carbohydrate-derived 1,3-diphosphite ligands as chiral nanoparticle stabilizers: promising catalytic systems for asymmetric hydrogenation	ChemSusChem
17020377	20061012	Rotationally resolved electronic spectra of 2- and 3-methylanisole in the gas phase: a study of methyl group internal rotation	The journal of physical chemistry. B

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GHS Hazard Statement:	H226 (100%): 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