4-Methylphenyl benzoate - CAS 614-34-6

Catalog:	BB031107
Product Name:	4-Methylphenyl benzoate
CAS:	614-34-6
Synonyms:	(4-methylphenyl) benzoate

Technical Data

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Computed Properties

IUPAC Name:	(4-methylphenyl) benzoate
Description:	4-Methylphenyl benzoate (CAS# 614-34-6 ) is a useful research chemical.
Molecular Weight:	212.24
Molecular Formula:	C14H12O2
Canonical SMILES:	CC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2
InChI:	InChI=1S/C14H12O2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3
InChI Key:	LLRZUDIHEZXFGV-UHFFFAOYSA-N
Boiling Point:	316.6 °C at 760 mmHg
Melting Point:	70-72°C(lit.)
Flash Point:	130.1°C
Density:	1.122 g/cm³
Solubility:	water, 32.35 mg/L @ 25 °C (est)
Appearance:	White solid (est)
MDL:	MFCD00025982
LogP:	3.21420
Refractive Index:	1.577

Publication Number	Title	Priority Date
WO-2021174475-A1	Organic compounds	20200305
WO-2021175971-A1	Heterocyclic derivatives as trmp8 antagonists	20200305
CN-110771605-A	Inhibitor for tobacco fusarium root rot	20191129
US-2020330948-A1	Capsules	20190417
US-2020330949-A1	Capsules	20190417

PMID	Publication Date	Title	Journal
21578236	20091003	Phenyl 4-methyl-benzoate	Acta crystallographica. Section E, Structure reports online
21202912	20080619	2,4-Dimethyl-phenyl benzoate	Acta crystallographica. Section E, Structure reports online
21202158	20080329	4-Bromo-phenyl benzoate	Acta crystallographica. Section E, Structure reports online
21200965	20071206	4-Methyl-phenyl 4-chloro-benzoate	Acta crystallographica. Section E, Structure reports online

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Complexity:	223
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	212.083729621
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	212.083729621
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4