2,3,4,5,6-Pentafluorobenzoic acid - CAS 602-94-8

Catalog:	BB030639
Product Name:	2,3,4,5,6-Pentafluorobenzoic acid
CAS:	602-94-8
Synonyms:	2,3,4,5,6-pentafluorobenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	2,3,4,5,6-pentafluorobenzoic acid
Description:	A metabolite of Imipramine.
Molecular Weight:	212.07
Molecular Formula:	C7HF5O2
Canonical SMILES:	C1(=C(C(=C(C(=C1F)F)F)F)F)C(=O)O
InChI:	InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChI Key:	YZERDTREOUSUHF-UHFFFAOYSA-N
Boiling Point:	220 °C
Density:	1.94 g/cm³
Appearance:	White crystalline powder
MDL:	MFCD00002406
LogP:	2.08030

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PMID	Publication Date	Title	Journal
22973993	20121019	Method for estimating S(N)1 rate constants: solvolytic reactivity of benzoates	The Journal of organic chemistry
22842234	20121001	Neuroactive steroids with perfluorobenzoyl group	Steroids
22626008	20120615	Organocatalyzed enantioselective formal [4 + 2] cycloaddition of 2,3-disubstituted indole and methyl vinyl ketone	Organic letters
22041689	20111228	Supramolecular assemblies of dimolybdenum transoids built by Mo2-enhanced perfluorophenyl-perfluorophenyl synthons	Dalton transactions (Cambridge, England : 2003)
22158441	20111213	Tandem synthesis of alternating polyesters from renewable resources	Nature communications

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Related Functional Groups

Carbonyl Compounds

[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[927676-51-5]
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid
[1018125-51-3]
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid

Fluorinated Building Blocks

[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[1975118-13-8]
4-[3-(Difluoromethyl)-4-methyl-1H-pyrazol-1-yl]aniline
[51516-70-2]
5-Amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile
[1011398-65-4]
6-(4-(Difluoromethoxy)phenyl)-3-methylisoxazolo[5,4-b]pyridine-4-carboxylic acid
[1187874-30-1]
6-(4-(Piperazin-1-yl)-3-(trifluoromethyl)phenyl)pyridazin-3(2H)-one
[132182-92-4]
Pentane, 1,1,1,2,2,3,4,5,5,5-decafluoro-3-methoxy-4-(trifluoromethyl)-

Other Pyrimidines

[2367-82-0]
1,2,3,5-Tetrafluorobenzene
[1183749-69-0]
2-(pyrimidin-2-yloxy)phenol
[452-76-6]
2,4-Difluorotoluene
[150517-77-4]
3-Fluoro-5-(trifluoromethyl)benzylamine
[927800-47-3]
4-Chloro-6-fluoro-2-trichloromethyl-quinoline
[932236-53-8]
3-(4-Chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-amine

GHS Hazard Statement:	H301 (68.42%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	220
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	211.98967008
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	211.98967008
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2