2-(3,5-Dimethyl-4-pyrazolyl)benzoic Acid - CAS 321309-43-7

Catalog:	BB021187
Product Name:	2-(3,5-Dimethyl-4-pyrazolyl)benzoic Acid
CAS:	321309-43-7
Synonyms:	2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid; 2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid

Technical Data

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Computed Properties

IUPAC Name:	2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid
Description:	2-(3,5-Dimethyl-4-pyrazolyl)benzoic Acid (CAS# 321309-43-7) is a useful research chemical.
Molecular Weight:	216.24
Molecular Formula:	C12H12N2O2
Canonical SMILES:	CC1=C(C(=NN1)C)C2=CC=CC=C2C(=O)O
InChI:	InChI=1S/C12H12N2O2/c1-7-11(8(2)14-13-7)9-5-3-4-6-10(9)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChI Key:	JNHKHFADRGJMJS-UHFFFAOYSA-N
Boiling Point:	391.2 °C at 760 mmHg
Density:	1.262 g/cm³
Appearance:	Solid
LogP:	2.39170

Publication Number	Title	Priority Date
US-2017166661-A1	Host-guest metal organic framework systems	20140703
US-10947321-B2	Host-guest metal organic framework systems	20140703
CN-102775430-A	Coordination polymer porous material MAF-X8 and preparing method and application thereof	20120829
CN-102775430-B	Coordination polymer porous material MAF-X8 and preparing method and application thereof	20120829
EP-2595989-B1	Heterocyclic chromene-spirocyclic piperidine amides as modulators of ion channels	20100506

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	270
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	216.089877630
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	216.089877630
Rotatable Bond Count:	2
Topological Polar Surface Area:	66 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2