Ethyl 3,5-dihydroxybenzoate - CAS 4142-98-7

Catalog:	BB024882
Product Name:	Ethyl 3,5-dihydroxybenzoate
CAS:	4142-98-7
Synonyms:	Benzoic acid, 3,5-dihydroxy-, ethyl ester; α-Resorcylic acid, ethyl ester; 3,5-Dihydroxybenzoic acid ethyl ester

Technical Data

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Computed Properties

IUPAC Name:	ethyl 3,5-dihydroxybenzoate
Molecular Weight:	182.17
Molecular Formula:	C9H10O4
Canonical SMILES:	CCOC(=O)C1=CC(=CC(=C1)O)O
InChI:	InChI=1S/C9H10O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,10-11H,2H2,1H3
InChI Key:	APHYVLPIZUVDTK-UHFFFAOYSA-N
Boiling Point:	356.2±12.0°C at 760 Torr
Melting Point:	128.5°C
Density:	1.294±0.06 g/cm3
Appearance:	White to off-white powder or crystals
MDL:	MFCD00020122
LogP:	1.27450

Publication Number	Title	Priority Date
WO-2020107913-A1	Compound or salt thereof, preparation method and uses thereof	20181126
EP-3650440-A1	Benzoic ester compound	20180827
WO-2020045326-A1	Benzoic ester compound	20180827
JP-6773938-B2	Benzoic acid ester compound	20180827
JP-WO2020045326-A1	Benzoic acid ester compound	20180827

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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:	171
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	182.05790880
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	182.05790880
Rotatable Bond Count:	3
Topological Polar Surface Area:	66.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7