trans-3-(Trifluoromethyl)cinnamoyl chloride - ≥97% , CAS No.64379-91-5

CAS: 64379-91-5 Cat. No.: T102196 Molecular Weight: 234.6 EC Number: 624-698-7 PubChem CID: 5375564

GRADE & PURITY ≥97%

Synonyms

3-(Trifluoromethyl)cinnamoyl chloride | 2-Propenoyl chloride,3-[3-(trifluoromethyl)phenyl]-,(2E)- | (E)-3-(3-(Trifluoromethyl)phenyl)acryloylchloride | trans-3-(Trifluoromethyl)cinnamoyl chloride | (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride |

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

3-(Trifluoromethyl)cinnamoyl chloride | 2-Propenoyl chloride, 3-[3-(trifluoromethyl)phenyl]-, (2E)- | (E)-3-(3-(Trifluoromethyl)phenyl)acryloylchloride | trans-3-(Trifluoromethyl)cinnamoyl chloride | (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride |

Specifications & Purity

≥97%

Storage

Desiccated, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504763793
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763793
• Canonical Smiles: C1=CC(=CC(=C1)C(F)(F)F)C=CC(=O)Cl
• IUPAC Name: (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
• InChIKey: HGQSKTQYEWJJRZ-SNAWJCMRSA-N
• INCHI: 1S/C10H6ClF3O/c11-9(15)5-4-7-2-1-3-8(6-7)10(12,13)14/h1-6H/b5-4+
• Isomeric SMILES: C1=CC(=CC(=C1)C(F)(F)F)/C=C/C(=O)Cl
• WGK Germany: 3
• PubChem CID: 5375564
• UN Number: 3265
• Molecular Weight: 234.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids and derivatives
• Alternative Parents: Trifluoromethylbenzenes Styrenes Acyl chlorides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid or derivatives - Trifluoromethylbenzene - Styrene - Monocyclic benzene moiety - Benzenoid - Acyl chloride - Acyl halide - Organic oxygen compound - Organofluoride - Organochloride - Organohalogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive
• Refractive Index: 1.544
• Flash Point(°F): 201.2 °F
• Flash Point(°C): 94°C
• Boil Point(°C): 148°C
• Melt Point(°C): 28-31°C
• Molecular Weight: 234.600 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 234.006 Da
• Monoisotopic Mass: 234.006 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 260.000
• 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