4-Cyano-3-methylbenzoic Acid - CAS 73831-13-7

Catalog:	BB034934
Product Name:	4-Cyano-3-methylbenzoic Acid
CAS:	73831-13-7
Synonyms:	4-cyano-3-methylbenzoic acid; 4-cyano-3-methylbenzoic acid

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Computed Properties

IUPAC Name:	4-cyano-3-methylbenzoic acid
Description:	4-Cyano-3-methylbenzoic Acid (CAS# 73831-13-7) is used as a reactant in the preparation of 5,6-dihydrobenzo[h]quinazolin-4(3H)-ones for the inhibition of group A streptococcal streptokinase expression.
Molecular Weight:	161.16
Molecular Formula:	C9H7NO2
Canonical SMILES:	CC1=C(C=CC(=C1)C(=O)O)C#N
InChI:	InChI=1S/C9H7NO2/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,1H3,(H,11,12)
InChI Key:	LTRYUAZFLOGRLJ-UHFFFAOYSA-N
Boiling Point:	349.058 °C at 760 mmHg
Density:	1.268 g/cm³
MDL:	MFCD14582961
LogP:	1.56488

Publication Number	Title	Priority Date
CN-110144050-A	One kind having MnO4-Rare-earth europium coordination polymer of detection function and preparation method thereof	20190628
CN-110144050-B	With MnO4-Rare earth europium coordination polymer with detection function and preparation method thereof	20190628
AU-2018339068-A1	Combination pharmaceutical agents as RSV inhibitors	20170929
CA-3077309-A1	Combination pharmaceutical agents as rsv inhibitors	20170929
TW-201919640-A	Combination agent as an RSV inhibitor	20170929

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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

Complexity:	228
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	161.047678466
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	161.047678466
Rotatable Bond Count:	1
Topological Polar Surface Area:	61.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5