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3-(Trifluoromethoxy)cinnamic Acid - >98.0%, high purity , CAS No.168833-80-5

COA

Grade & Purity:

≥98%

Cas Number: 168833-80-5
Molecular Weight: 232.16
MDL number: MFCD00066337
PubChem CID: 735840
PubChem SID: 488191306

In stock

Item Number

T162556

Grouped product items
SKU	Size	Availability	Price
T162556-1g	1g	10	$43.90
T162556-5g	5g	9	$168.90
T162556-25g	25g	1	$530.90

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Carbonyl compound (2335) Trifluoromethoxy compound (76)

Basic Description

Synonyms	(E)-3-(3-trifluoromethoxy-phenyl)-acrylic acid \| 3-[3-(trifluoromethoxy)phenyl]prop-2-enoic Acid \| 2-Propenoic acid, 3-[3-(trifluoromethoxy)phenyl]-, (2E)- \| 3-(3-(Trifluoromethoxy)phenyl)acrylic acid \| CS-0159839 \| T1780 \| CK2540 \| (2E)-3-[3-(trifluorome
Specifications & Purity	≥98%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Cinnamic acids and derivatives
Subclass	Hydroxycinnamic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Coumaric acids and derivatives
Alternative Parents	Cinnamic acids Styrenes Phenoxy compounds Phenol ethers Trihalomethanes Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Cinnamic acid - Coumaric acid or derivatives - Phenoxy compound - Styrene - Phenol ether - Monocyclic benzene moiety - Benzenoid - Trihalomethane - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Halomethane - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of 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

Pubchem Sid	488191306
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488191306
IUPAC Name	(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoic acid
INCHI	InChI=1S/C10H7F3O3/c11-10(12,13)16-8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+
InChIKey	CLKZZEYGXRWYNI-SNAWJCMRSA-N
Smiles	C1=CC(=CC(=C1)OC(F)(F)F)C=CC(=O)O
Isomeric SMILES	C1=CC(=CC(=C1)OC(F)(F)F)/C=C/C(=O)O
WGK Germany	3
PubChem CID	735840
Molecular Weight	232.16
Reaxy-Rn	9849896

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

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

Analytical Chart:

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5 results found

Lot Number	Certificate Type	Date	Item
L2201100	Certificate of Analysis	Dec 06, 2022	T162556
E2306687	Certificate of Analysis	Jan 27, 2022	T162556
C1821102	Certificate of Analysis	Jan 27, 2022	T162556
C1821101	Certificate of Analysis	Jan 27, 2022	T162556
E2306680	Certificate of Analysis	Jan 27, 2022	T162556

Chemical and Physical Properties

Flash Point(°F)	127℃
Flash Point(°C)	127℃
Boil Point(°C)	286℃
Melt Point(°C)	92-96°C(lit.)
Molecular Weight	232.160 g/mol
XLogP3	3.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	232.035 Da
Monoisotopic Mass	232.035 Da
Topological Polar Surface Area	46.500 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	273.000
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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