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3-Cyano-5-fluorobenzoic acid - ≥98%, high purity , CAS No.327056-74-6

COA

Grade & Purity:

≥98%

Cas Number: 327056-74-6
Molecular Weight: 165.12
PubChem CID: 2757963

In stock

Item Number

C700291

Grouped product items
SKU	Size	Availability	Price
C700291-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$34.90
C700291-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$72.90
C700291-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$347.90
C700291-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,619.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Halobenzoic acids and derivatives
        Level6 Halobenzoic acids

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Halobenzoic acids and derivatives
Direct Parent	Halobenzoic acids
Alternative Parents	3-halobenzoic acids Benzoic acids Benzoyl derivatives Benzonitriles Fluorobenzenes Aryl fluorides Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Halobenzoic acid - 3-halobenzoic acid - 3-halobenzoic acid or derivatives - Benzoic acid - Benzonitrile - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
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	3-cyano-5-fluorobenzoic acid
INCHI	InChI=1S/C8H4FNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3H,(H,11,12)
InChIKey	HADZSOZVTCEMNP-UHFFFAOYSA-N
Smiles	C1=C(C=C(C=C1C(=O)O)F)C#N
Isomeric SMILES	C1=C(C=C(C=C1C(=O)O)F)C#N
PubChem CID	2757963
Molecular Weight	165.12

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

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

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	172-173
Molecular Weight	165.120 g/mol
XLogP3	1.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	165.023 Da
Monoisotopic Mass	165.023 Da
Topological Polar Surface Area	61.100 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	232.000
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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