Ethyl 3,4-Difluorobenzoate - CAS 144267-96-9

Catalog:	BB009753
Product Name:	Ethyl 3,4-Difluorobenzoate
CAS:	144267-96-9
Synonyms:	3,4-difluorobenzoic acid ethyl ester; ethyl 3,4-difluorobenzoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 3,4-difluorobenzoate
Description:	Ethyl 3,4-Difluorobenzoate (CAS# 144267-96-9) is a useful research chemical.
Molecular Weight:	186.16
Molecular Formula:	C9H8F2O2
Canonical SMILES:	CCOC(=O)C1=CC(=C(C=C1)F)F
InChI:	InChI=1S/C9H8F2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
InChI Key:	NKIWNSXGZXESSM-UHFFFAOYSA-N
Boiling Point:	96 °C (15 torr)
Density:	1.222 g/cm³
MDL:	MFCD00272138
LogP:	2.14150

Publication Number	Title	Priority Date
EP-3875452-A1	Monoacylglycerol lipase inhibitors	20200304
WO-2021175913-A1	Monoacylglycerol lipase inhibitors	20200304
JP-2020147524-A	Pollen tube growth regulator	20190313
AU-2018223177-A1	Aromatic compounds which enhance notch signaling, for use in therapy	20170224
EP-3585485-A2	Aromatic compounds which enhance notch signaling, for use in therapy	20170224

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
Signal Word:	Warning

Complexity:	185
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	186.04923582
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	186.04923582
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5