4-Methylbenzoyl isothiocyanate , CAS No.16794-68-6

CAS: 16794-68-6 Cat. No.: M1069376 Formula: C₉H₇NOS Peso molecolare: 177.22 Numero EC: 671-310-7 PubChem CID: 140139

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

CC1=CC=C(C=C1)C(=O)N=C=S

IUPAC Name

4-methylbenzoyl isothiocyanate

InChIKey

RZCAJUGXEPHWJY-UHFFFAOYSA-N

INCHI

1S/C9H7NOS/c1-7-2-4-8(5-3-7)9(11)10-6-12/h2-5H,1H3

Isomeri SMILES

CC1=CC=C(C=C1)C(=O)N=C=S

PubChem CID

140139

Peso molecolare

177.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: p-Toluamides Benzoyl derivatives Isothiocyanate acids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Toluamide - P-toluamide - Benzoyl - Toluene - Isothiocyanate acid - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a 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: 177.220 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 177.025 Da
• Monoisotopic Mass: 177.025 Da
• Topological Polar Surface Area: 61.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 213.000
• 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