3-(Difluoromethoxy)cinnamic acid - ≥95% , CAS No.630424-87-2

CAS: 630424-87-2 Cat. No.: D1003683 Formula: C₁₀H₈F₂O₃ Peso molecolare: 214.17 PubChem CID: 22250116

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

C1=CC(=CC(=C1)OC(F)F)C=CC(=O)O

IUPAC Name

(E)-3-[3-(difluoromethoxy)phenyl]prop-2-enoic acid

InChIKey

YAXXERXTVQNNBQ-SNAWJCMRSA-N

INCHI

1S/C10H8F2O3/c11-10(12)15-8-3-1-2-7(6-8)4-5-9(13)14/h1-6,10H,(H,13,14)/b5-4+

Isomeri SMILES

C1=CC(=CC(=C1)OC(F)F)/C=C/C(=O)O

PubChem CID

22250116

Peso molecolare

214.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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 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 - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl fluoride - Carbonyl group - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Data sources

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

Proprietà chimiche e fisiche

• Peso molecolare: 214.160 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 214.044 Da
• Monoisotopic Mass: 214.044 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 241.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 630424-87-2, the molecular formula is C10H8F2O3, and the molecular weight is 214.17 g/mol. InChIKey YAXXERXTVQNNBQ-SNAWJCMRSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.