3,5-Difluorobenzoic acid - CAS 455-40-3

Catalog:	BB025927
Product Name:	3,5-Difluorobenzoic acid
CAS:	455-40-3
Synonyms:	3,5-difluorobenzoic acid

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	3,5-difluorobenzoic acid
Description:	3,5-Difluorobenzoic Acid can be used as reactant/reagent in Rh(III)-catalyzed regioselective heterocyclization of benzoic acids with acrylates to give phthalides with water as the solvent.
Molecular Weight:	158.10
Molecular Formula:	C7H4F2O2
Canonical SMILES:	C1=C(C=C(C=C1F)F)C(=O)O
InChI:	InChI=1S/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
InChI Key:	GONAVIHGXFBTOZ-UHFFFAOYSA-N
Boiling Point:	243.2 ℃ at 760 mmHg
Melting Point:	118-123 ℃
Purity:	98 %
Density:	1.432 g/cm³
Appearance:	Off-white needles and chunks
MDL:	MFCD00010323
LogP:	1.66300

Publication Number	Title	Priority Date
CN-112898484-A	Oil-gas field plugging-regulating and flooding multifunctional medicament and preparation process thereof	20210129
CN-112390741-A	Nitrogen-containing bicyclobutane derivative, preparation method and antitumor activity thereof	20200921
WO-2021170886-A2	Electronic device	20200806
CN-111423454-A	Piperazine compound and application thereof in preparing chemokine receptor CCR2 antagonist	20200424
CN-111423454-B	Piperazine compound and application thereof in preparing chemokine receptor CCR2 antagonist	20200424

PMID	Publication Date	Title	Journal
21135952	20110121	Tuning of the ionization potential of paddlewheel diruthenium(II, II) complexes with fluorine atoms on the benzoate ligands	Dalton transactions (Cambridge, England : 2003)
21522832	20110108	Bis(μ-3,5-difluorobenzoato)bis[(3,5-di-fluorobenzoato)dimethyltin(IV)]	Acta crystallographica. Section E, Structure reports online
19780183	20091101	Hyperpolarized (13)C magnetic resonance detection of carboxypeptidase G2 activity	Magnetic resonance in medicine
21201492	20080118	2,3-Difluoro-benzoic acid	Acta crystallographica. Section E, Structure reports online
17696424	20070917	The first hexanuclear copper(I) carboxylate: X-ray crystal structure and reactivity in solution and gas-phase reactions	Inorganic chemistry

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Related Functional Groups

Carbonyl Compounds

[17746-05-3]
Undecanoyl chloride
[70199-62-1]
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[1018141-88-2]
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[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[253429-30-0]
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid

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[861225-50-5]
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[843673-72-3]
(R)-4-(1-((tert-Butoxycarbonyl)amino)-2-hydroxyethyl)phenyl trifluoromethanesulfonate
[246847-98-3]
2-Amino-5-chloro-3-fluoropyridine

Other Pyrimidines

[2696462-69-6]
4-(4-Aminopyrimidin-2-yl)-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one
[1160246-50-3]
2-((4-(P-Tolyl)-6-(trifluoromethyl)pyrimidin-2-yl)oxy)ethanamine
[246847-98-3]
2-Amino-5-chloro-3-fluoropyridine
[1192570-20-9]
2-Morpholino-2-(2-(trifluoromethyl)pyrimidin-5-yl)ethanamine
[113583-35-0]
4,6-Dimethoxy-2-(methylsulfonyl)pyrimidine
[1011349-32-8]
6-Amino-1-isopropyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

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:	151
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	158.01793569
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	158.01793569
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8