Methyl 4-Cyano-3-methylbenzoate - CAS 25978-68-1

Catalog:	BB019088
Product Name:	Methyl 4-Cyano-3-methylbenzoate
CAS:	25978-68-1
Synonyms:	4-cyano-3-methylbenzoic acid methyl ester; methyl 4-cyano-3-methylbenzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 4-cyano-3-methylbenzoate
Description:	Methyl 4-Cyano-3-methylbenzoate (CAS# 25978-68-1) is a useful research chemical.
Molecular Weight:	175.18
Molecular Formula:	C10H9NO2
Canonical SMILES:	CC1=C(C=CC(=C1)C(=O)OC)C#N
InChI:	InChI=1S/C10H9NO2/c1-7-5-8(10(12)13-2)3-4-9(7)6-11/h3-5H,1-2H3
InChI Key:	LIXWSMOADOOTOR-UHFFFAOYSA-N
Boiling Point:	311.8 °C at 760 mmHg
Density:	1.15 g/cm³
MDL:	MFCD11655969
LogP:	1.65328

Publication Number	Title	Priority Date
WO-2020156241-A1	Aromatic ring or heteroaromatic ring compounds, preparation method therefor and medical use thereof	20190131
CN-112955448-A	Aromatic ring or aromatic heterocyclic compound and preparation method and medical application thereof	20190131
EP-3197455-A1	Inhibitors of hif prolyl hydroxylase	20140928
US-10000501-B2	Inhibitors of HIF prolyl hydroxylase	20140928
US-2017240555-A1	Inhibitors of hif prolyl hydroxylase	20140928

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Complexity:	241
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	175.06332853
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	175.06332853
Rotatable Bond Count:	2
Topological Polar Surface Area:	50.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9