1,1-Dimethylethyl N-(2-formyl-3-thienyl)carbamate - ≥97% , CAS No.368442-47-1

CAS: 368442-47-1 Cat. No.: D1004333 Molecular Weight: 227.28 EC Number: 803-717-4 PubChem CID: 58387923

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1=C(SC=C1)C=O
• IUPAC Name: tert-butyl N-(2-formylthiophen-3-yl)carbamate
• InChIKey: WFKLWNDDNOQFKO-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO3S/c1-10(2,3)14-9(13)11-7-4-5-15-8(7)6-12/h4-6H,1-3H3,(H,11,13)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1=C(SC=C1)C=O
• WGK Germany: 3
• PubChem CID: 58387923
• Molecular Weight: 227.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Aryl-aldehydes
• Alternative Parents: Vinylogous amides Thiophenes Heteroaromatic compounds Carbamate esters Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-aldehyde - Heteroaromatic compound - Vinylogous amide - Carbamic acid ester - Thiophene - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic 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

Chemical and Physical Properties

• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Molecular Weight: 227.280 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 227.062 Da
• Monoisotopic Mass: 227.062 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 250.000
• 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