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2,2'-Dithiobis(6-fluorobenzoic Acid) - 98%, high purity , CAS No.147027-64-3

COA

Grade & Purity:

≥98%

Cas Number: 147027-64-3
Molecular Weight: 342.33
PubChem CID: 9974633

In stock

Item Number

D155685

Grouped product items
SKU	Size	Availability	Price	Qty
D155685-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$79.90
D155685-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$279.90

View related series

Carbonyl compound (2335) carboxylic acid (2098) Fluorine containing blocks (199) Non heterocyclic fluorine-containing block (1408)

Basic Description

Synonyms	T70301 \| AS-66199 \| 2-[(2-CARBOXY-3-FLUOROPHENYL)DISULFANYL]-6-FLUOROBENZOIC ACID \| D3198 \| SCHEMBL9710258 \| MFCD08276346 \| A884471 \| 2,2/'-Dithiobis(6-fluorobenzoic Acid) \| AKOS027320206 \| 2,2'-Dithiobis(6-fluorobenzoic Acid) \| Benzoic acid, 2,2'-dithiob
Specifications & Purity	≥98%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Sulfanylbenzoic acids and derivatives
        Level6 O-sulfanylbenzoic acids and derivatives
        Level7 O-sulfanylbenzoic acids

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Sulfanylbenzoic acids and derivatives - O-sulfanylbenzoic acids and derivatives
Direct Parent	O-sulfanylbenzoic acids
Alternative Parents	Halobenzoic acids 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Fluorobenzenes Dicarboxylic acids and derivatives Aryl fluorides Vinylogous halides Organic disulfides Sulfenyl compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - O-sulfanylbenzoic acid - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Dicarboxylic acid or derivatives - Vinylogous halide - Organic disulfide - Sulfenyl compound - Carboxylic acid derivative - Carboxylic acid - Organosulfur compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	2-[(2-carboxy-3-fluorophenyl)disulfanyl]-6-fluorobenzoic acid
INCHI	InChI=1S/C14H8F2O4S2/c15-7-3-1-5-9(11(7)13(17)18)21-22-10-6-2-4-8(16)12(10)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKey	QEONSZINEMHFPH-UHFFFAOYSA-N
Smiles	C1=CC(=C(C(=C1)SSC2=CC=CC(=C2C(=O)O)F)C(=O)O)F
Isomeric SMILES	C1=CC(=C(C(=C1)SSC2=CC=CC(=C2C(=O)O)F)C(=O)O)F
Molecular Weight	342.33
Reaxy-Rn	7143222
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7143222&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	Soluble in Methanol
Melt Point(°C)	265°C(lit.)
Molecular Weight	342.300 g/mol
XLogP3	3.300
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	341.983 Da
Monoisotopic Mass	341.983 Da
Topological Polar Surface Area	125.000 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	386.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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