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3-(3-Fluoro-4-methylphenyl)acrylic acid - ≥97%, high purity , CAS No.261951-72-8

COA

Grade & Purity:

≥97%

Cas Number: 261951-72-8
Molecular Weight: 180.18
PubChem CID: 5708478

In stock

Item Number

A692561

Grouped product items
SKU	Size	Availability	Price
A692561-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$95.90
A692561-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$269.90
A692561-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,009.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Cinnamic acids and derivatives
    - Subclass Cinnamic acids

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Cinnamic acids and derivatives
Subclass	Cinnamic acids
Intermediate Tree Nodes	Not available
Direct Parent	Cinnamic acids
Alternative Parents	Styrenes Toluenes Fluorobenzenes Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Cinnamic acid - Styrene - Toluene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
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	(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoic acid
INCHI	InChI=1S/C10H9FO2/c1-7-2-3-8(6-9(7)11)4-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-4+
InChIKey	DVZABKDWMCAVGE-SNAWJCMRSA-N
Smiles	CC1=C(C=C(C=C1)C=CC(=O)O)F
Isomeric SMILES	CC1=C(C=C(C=C1)/C=C/C(=O)O)F
PubChem CID	5708478
Molecular Weight	180.18

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	180.170 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	180.059 Da
Monoisotopic Mass	180.059 Da
Topological Polar Surface Area	37.300 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	213.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

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