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2，5-Difluoro-4-methylbenzoic acid methyl ester - ≥95%, high purity , CAS No.1355488-71-9

COA

Grade & Purity:

≥95%

Cas Number: 1355488-71-9
Molecular Weight: 186.1554
MDL number: MFCD16250137
PubChem CID: 22955958

In stock

Item Number

D769466

Grouped product items
SKU	Size	Availability	Price	Qty
D769466-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$221.90
D769466-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$712.90

Basic Description

Specifications & Purity	≥95%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acid esters
Alternative Parents	3-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzoyl derivatives Toluenes Fluorobenzenes Aryl fluorides Vinylogous halides Methyl esters Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoate ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - Toluene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic 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

INCHI	InChI=1S/C9H8F2O2/c1-5-3-8(11)6(4-7(5)10)9(12)13-2/h3-4H,1-2H3
InChIKey	XFNQULKNUXINKA-UHFFFAOYSA-N
Smiles	CC1=CC(=C(C=C1F)C(=O)OC)F
Isomeric SMILES	CC1=CC(=C(C=C1F)C(=O)OC)F
Molecular Weight	186.1554

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

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

Analytical Chart:

Chemical and Physical Properties

Boil Point(°C)	236.5±40.0°C(Predicted)
Molecular Weight	186.150 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	186.049 Da
Monoisotopic Mass	186.049 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	196.000
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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