2-Methylbenzoylacetonitrile - CAS 35276-81-4

Name: 2-Methylbenzoylacetonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB022587
Product Name:	2-Methylbenzoylacetonitrile
CAS:	35276-81-4
Synonyms:	3-(2-methylphenyl)-3-oxopropanenitrile; 3-(2-methylphenyl)-3-oxopropanenitrile

Technical Data

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Patents

Computed Properties

IUPAC Name:	3-(2-methylphenyl)-3-oxopropanenitrile
Description:	2-Methylbenzoylacetonitrile (CAS# 35276-81-4) is a useful research chemical compound.
Molecular Weight:	159.18
Molecular Formula:	C10H9NO
Canonical SMILES:	CC1=CC=CC=C1C(=O)CC#N
InChI:	InChI=1S/C10H9NO/c1-8-4-2-3-5-9(8)10(12)6-7-11/h2-5H,6H2,1H3
InChI Key:	DMTQMHCHBQZTOJ-UHFFFAOYSA-N
Boiling Point:	310.9 °C at 760 mmHg
Density:	1.081 g/cm³
Solubility:	Soluble in DCM
Appearance:	Light yellow powder
MDL:	MFCD02260802
LogP:	2.09138

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[17746-05-3]C11H21ClO
Undecanoyl chloride
[35153-16-3]C16H30O2
(Z)-10-Tetradecenyl Acetate

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-112812040-A	Amidine acylhydrazone compound and preparation method thereof	20210106
CN-112679381-A	Method for synthesizing beta-ketonitrile and derivative thereof	20201207
US-2021101901-A1	Preparation of pyrazolo[3,4-b]pyridines as antimalarials	20191004
WO-2021067967-A1	Preparation of pyrazolo[3,4-b]pyridines as antimalarials	20191004
US-2020354373-A1	Hsp90 inhibitors and uses thereof	20190508

Complexity:	213
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	159.068413911
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	159.068413911
Rotatable Bond Count:	2
Topological Polar Surface Area:	40.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9