4-Bromo-2,6-dimethylphenyl isothiocyanate - ≥97% , CAS No.32265-82-0

CAS: 32265-82-0 Cat. No.: B301200 Molecular Weight: 242.14 Beilstein Registry Number: 32265-82-0 EC Number: 674-073-8

GRADE & PURITY ≥97%

Synonyms

32265-82-0|4-Bromo-2,6-dimethylphenyl isothiocyanate|4-Bromo-2,6-dimethylphenylisothiocyanate|5-Bromo-2-isothiocyanato-1,3-dimethylbenzene|MFCD00041088|4-bromo-2,6-dimethylisothiocyanatobenzene|SCHEMBL1457241|DTXSID00335021|TQP0292|CAANWLMQHPUROR-UHFFFAOY

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

32265-82-0 | 4-Bromo-2, 6-dimethylphenyl isothiocyanate | 4-Bromo-2, 6-dimethylphenylisothiocyanate | 5-Bromo-2-isothiocyanato-1, 3-dimethylbenzene | MFCD00041088 | 4-bromo-2, 6-dimethylisothiocyanatobenzene | SCHEMBL1457241 | DTXSID00335021 | TQP0292 | CAANWLMQHPUROR-UHFFFAOY

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504759124
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759124
• Canonical Smiles: CC1=CC(=CC(=C1N=C=S)C)Br
• IUPAC Name: 5-bromo-2-isothiocyanato-1,3-dimethylbenzene
• InChIKey: CAANWLMQHPUROR-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrNS/c1-6-3-8(10)4-7(2)9(6)11-5-12/h3-4H,1-2H3
• Isomeric SMILES: CC1=CC(=CC(=C1N=C=S)C)Br
• UN Number: 2923
• Packing Group: III
• Molecular Weight: 242.14
• Beilstein: 32265-82-0
• Reaxy-Rn: 6919644
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6919644&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Xylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: m-Xylenes
• Alternative Parents: Bromobenzenes Aryl bromides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-xylene - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organobromide - Organohalogen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.
• 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

• Melt Point(°C): 77-82℃
• Molecular Weight: 242.140 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 240.956 Da
• Monoisotopic Mass: 240.956 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 189.000
• 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