Methyl Tropate - CAS 3967-53-1

Catalog:	BB024083
Product Name:	Methyl Tropate
CAS:	3967-53-1
Synonyms:	3-hydroxy-2-phenylpropanoic acid methyl ester; methyl 3-hydroxy-2-phenylpropanoate

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Computed Properties

IUPAC Name:	methyl 3-hydroxy-2-phenylpropanoate
Description:	Methyl Tropate (CAS# 3967-53-1 ) is a useful research chemical.
Molecular Weight:	180.20
Molecular Formula:	C10H12O3
Canonical SMILES:	COC(=O)C(CO)C1=CC=CC=C1
InChI:	InChI=1S/C10H12O3/c1-13-10(12)9(7-11)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3
InChI Key:	OLEWRQVKIUHEJP-UHFFFAOYSA-N
Boiling Point:	300.9 °C at 760 mmHg
Density:	1.147 g/cm³
LogP:	0.93550

Publication Number	Title	Priority Date
CN-113354635-A	Pyrrolidine integrin regulator and application thereof	20200306
WO-2021175196-A1	Pyrrolidine integrin modulator and use thereof	20200306
AU-2021205100-A1	Azabicyclo and diazepine derivatives for treating ocular disorders	20171103
US-2019031599-A1	Indane derivatives as mglur7 modulators	20160125
CN-105152857-A	Preparation method of 2-phenyl-1,3-propanediol	20150819

PMID	Publication Date	Title	Journal
14697783	20040102	Homoepiboxidines: further potent agonists for nicotinic receptors	Bioorganic & medicinal chemistry

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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+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	162
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.078644241
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	180.078644241
Rotatable Bond Count:	4
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1