3,4-Difluorobenzoic acid - CAS 455-86-7

Catalog:	BB025935
Product Name:	3,4-Difluorobenzoic acid
CAS:	455-86-7
Synonyms:	3,4-difluorobenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	3,4-difluorobenzoic acid
Description:	3,4-Difluorobenzoic acid (CAS# 455-86-7) is a useful synthetic intermediate. It is used to synthesize 2-arylbenzimidazole derivatives as melanin-concentrating hormone receptor 1 (MCH-R1) antagonists.
Molecular Weight:	158.10
Molecular Formula:	C7H4F2O2
Canonical SMILES:	C1=CC(=C(C=C1C(=O)O)F)F
InChI:	InChI=1S/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChI Key:	FPENCTDAQQQKNY-UHFFFAOYSA-N
Boiling Point:	257 °C at 760 mmHg
Purity:	98 %
Density:	1.432 g/cm³
Appearance:	Powder
MDL:	MFCD00011672
LogP:	1.66300

Publication Number	Title	Priority Date
CN-112979470-A	Methyl rupestonic acid derivative containing benzoyl and preparation method and application thereof	20210220
CN-112479825-A	Synthetic method of compound containing fluorophenol structure	20201126
CN-112979424-A	Synthetic method of compound containing fluorophenol structure	20201126
CN-112358464-A	Preparation method of Barosavir intermediate	20201102
CN-111987355-A	Scandium ion coordination polymer lithium ion battery electrolyte and preparation method thereof	20200831

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)
19325839	20080601	Prodrugs of fluoro-substituted benzoates of EGC as tumor cellular proteasome inhibitors and apoptosis inducers	International journal of molecular sciences

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Related Functional Groups

Carbonyl Compounds

[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid

Fluorinated Building Blocks

[1427357-61-6]
6-Fluoro-[1,2,4]triazolo[1,5-a]pyridine
[1006473-17-1]
[(2,3-Difluorophenyl)methyl][(1,3-dimethylpyrazol-4-yl)methyl]amine
[2454490-85-6]
2-(7,8-Difluoro-1-naphthyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
[1597-32-6]
2-Amino-6-fluoropyridine
[1170836-29-9]
3-(1',3'-Dimethyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile
[1328640-88-5]
5-((2,2-Difluoroethoxy)methyl)-1-methyl-3-nitro-1H-pyrazole

Other Pyrimidines

[479552-94-8]
1H-Pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate
[150517-77-4]
3-Fluoro-5-(trifluoromethyl)benzylamine
[832739-73-8]
4-(3,5-Dichlorophenyl)pyrimidine-2-thiol
[927800-47-3]
4-Chloro-6-fluoro-2-trichloromethyl-quinoline
[1489-53-8]
1,2,3-Trifluorobenzene
[1160246-50-3]
2-((4-(P-Tolyl)-6-(trifluoromethyl)pyrimidin-2-yl)oxy)ethanamine

GHS Hazard Statement:	H302 (85.11%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	161
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
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8