3-Methylbenzofuran - CAS 21535-97-7

Catalog:	BB016945
Product Name:	3-Methylbenzofuran
CAS:	21535-97-7
Synonyms:	3-methylbenzofuran; 3-methyl-1-benzofuran

Technical Data

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Computed Properties

IUPAC Name:	3-methyl-1-benzofuran
Description:	3-Methylbenzofuran (CAS# 21535-97-7) is used in enantioselective preparation of Benzoheterocycles via Iridium-catalyzed Hydrogenation of Indole and Benzofuran derivatives.
Molecular Weight:	132.16
Molecular Formula:	C9H8O
Canonical SMILES:	CC1=COC2=CC=CC=C12
InChI:	InChI=1S/C9H8O/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3
InChI Key:	ZRXHLJNBNWVNIM-UHFFFAOYSA-N
Boiling Point:	198.5 °C at 760 mmHg
Density:	1.077 g/cm³
Appearance:	Liquid
MDL:	MFCD00205641
LogP:	2.74120

Publication Number	Title	Priority Date
CN-112645909-A	Method for synthesizing alpha-benzyl benzofuran compound	20210125
CN-112675919-A	Application of N-heterocyclic carbene-based mixed nickel (II) complex in synthesis of alpha-benzylbenzofuran compounds	20210125
CN-112851608-A	Catalytic oxidation synthesis method of 2-diaryl methyl benzofuran compound	20210118
WO-2021102410-A1	Naphtho[2,1 -d]thiazole derivatives, compositions thereof and methods of treating disorders	20191122
WO-2021101854-A1	Compounds and methods of preparing compounds s1p1 modulators	20191119

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Related Functional Groups

Benzofuran/Benzothiophene

[335671-77-7]
7-Bromo-2,3-dihydrobenzofuran-5-carboxylic acid
[184174-82-1]
Isopropyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
[1934854-71-3]
N-Boc-7-aminobenzofuran
[164414-62-4]
5-Bromo-7-methoxybenzofuran
[1228070-78-7]
1,2,4-Trimethyl-1,2,3,4-tetrahydrobenzofuro[3,2-c]pyridin-8-amine succinate
[299912-77-9]
6-[(tert-Butyldimethylsilyl)oxy]benzofuran-3(2H)-one

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GHS Hazard Statement:	H302 (95.12%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P310, P330, and P501
Signal Word:	Danger

Complexity:	122
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	132.057514874
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	132.057514874
Rotatable Bond Count:	0
Topological Polar Surface Area:	13.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7