11-Mercaptoundecyl 2-Bromo-2-methylpropanoate - ≥95% , CAS No.404857-69-8

CAS: 404857-69-8 Cat. No.: M404769 Molecular Weight: 353.36 EC Number: 878-786-7

GRADE & PURITY ≥95%

Synonyms

SCHEMBL349891 | JVQTWZGZUCJHRV-UHFFFAOYSA-N | 11-SULFANYLUNDECYL 2-BROMO-2-METHYLPROPANOATE | mercaptoundecyl bromoisobutyrate | M3352 | MFCD32706494 | DTXSID50727058 | 11-Mercaptoundecyl 2-Bromo-2-methylpropanoate | omega-mercaptoundecyl bromoisobutyrate

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

SCHEMBL349891 | JVQTWZGZUCJHRV-UHFFFAOYSA-N | 11-SULFANYLUNDECYL 2-BROMO-2-METHYLPROPANOATE | mercaptoundecyl bromoisobutyrate | M3352 | MFCD32706494 | DTXSID50727058 | 11-Mercaptoundecyl 2-Bromo-2-methylpropanoate | omega-mercaptoundecyl bromoisobutyrate

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488201865
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201865
• Canonical Smiles: CC(C)(C(=O)OCCCCCCCCCCCS)Br
• IUPAC Name: 11-sulfanylundecyl 2-bromo-2-methylpropanoate
• InChIKey: JVQTWZGZUCJHRV-UHFFFAOYSA-N
• INCHI: 1S/C15H29BrO2S/c1-15(2,16)14(17)18-12-10-8-6-4-3-5-7-9-11-13-19/h19H,3-13H2,1-2H3
• Isomeric SMILES: CC(C)(C(=O)OCCCCCCCCCCCS)Br
• Molecular Weight: 353.36
• Reaxy-Rn: 8994875
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8994875&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acid derivatives
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Alkylthiols Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid derivative - Carboxylic acid ester - Monocarboxylic acid or derivatives - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-halocarboxylic acid derivatives. These are carboxylic acid derivatives containing a halogen atom bonded to the alpha carbon atom.
• 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: Air Sensitive
• Flash Point(°C): 190 °C
• Molecular Weight: 353.400 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 13
• Exact Mass: 352.107 Da
• Monoisotopic Mass: 352.107 Da
• Topological Polar Surface Area: 27.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 232.000
• 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