Ethyl 4-bromo-2-(methylthio)benzoate - ≥95% , CAS No.918328-04-8

CAS: 918328-04-8 Cat. No.: E1259560 PubChem CID: 59251576

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CCOC(=O)C1=C(C=C(C=C1)Br)SC

IUPAC Name

ethyl 4-bromo-2-methylsulfanylbenzoate

InChIKey

JJERLBBYFKGTCE-UHFFFAOYSA-N

INCHI

1S/C10H11BrO2S/c1-3-13-10(12)8-5-4-7(11)6-9(8)14-2/h4-6H,3H2,1-2H3

Isomeri SMILES

CCOC(=O)C1=C(C=C(C=C1)Br)SC

CAS alternativo

918328-04-8

PubChem CID

59251576

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Sulfanylbenzoic acids and derivatives
          • Level6 O-sulfanylbenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives
• Direct Parent: O-sulfanylbenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters 4-halobenzoic acids and derivatives Thiophenol ethers Benzoyl derivatives Bromobenzenes Alkylarylthioethers Vinylogous thioesters Aryl bromides Carboxylic acid esters Sulfenyl compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - O-sulfanylbenzoic acid or derivatives - Aryl thioether - Benzoyl - Thiophenol ether - Alkylarylthioether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous thioester - Carboxylic acid ester - Sulfenyl compound - Thioether - Carboxylic acid derivative - Organosulfur compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
• 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: 275.160 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 273.966 Da
• Monoisotopic Mass: 273.966 Da
• Topological Polar Surface Area: 51.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 199.000
• 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