3-Bromophenyl Isothiocyanate - ≥95%(GC) , CAS No.2131-59-1

CAS: 2131-59-1 Cat. No.: B140589 Molecular Weight: 214.08 Beilstein Registry Number: 2081173 EC Number: 626-323-2

GRADE & PURITY ≥95%(GC)

Synonyms

1-Bromo-3-isothiocyanatobenzene # | 3-Bromophenyl isothiocyanate, 97% | F2121-0330 | AKOS000212189 | 1-Bromo-3-isothiocyanatobenzene | 1-Bromo-3-isothiocyanato-benzene | EN300-15010 | SCHEMBL1020537 | FT-0613790 | BP-12889 | J-802109 | BRN 2081173 | Benze

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

3-Bromophenyl isothiocyanate has been used in the synthesis of: . (S)-N-[3-{N-(3-bromophenyl)-4-(3-fluorophenyl)piperazine]-1-carbothioamido}-2-oxooxazolidin-5-yl)methyl]acetamide . (S)-N-[3-{N-(3-bromophenyl)-4-(3-fluorophenyl)piperazine]-1-carboxyamido}-2-oxooxazolidin-5-yl)methyl]acetamide . (S)-N-[3-{N-(2-bromophenyl)-4-(3-fluorophenyl)piperazine]-1-carboxyamido}-2-oxooxazolidin-5-yl)methyl]acetamide

Specifications

Synonyms

1-Bromo-3-isothiocyanatobenzene # | 3-Bromophenyl isothiocyanate, 97% | F2121-0330 | AKOS000212189 | 1-Bromo-3-isothiocyanatobenzene | 1-Bromo-3-isothiocyanato-benzene | EN300-15010 | SCHEMBL1020537 | FT-0613790 | BP-12889 | J-802109 | BRN 2081173 | Benze

Specifications & Purity

≥95%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)Br)N=C=S
• IUPAC Name: 1-bromo-3-isothiocyanatobenzene
• InChIKey: ZMGMGHNOACSMQN-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
• Isomeric SMILES: C1=CC(=CC(=C1)Br)N=C=S
• WGK Germany: 3
• RTECS: NX8350000
• Molecular Weight: 214.08
• Beilstein: 2081173
• Reaxy-Rn: 2081173
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2081173&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl halide - Aryl bromide - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom 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

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive
• Refractive Index: 1.685
• Flash Point(°F): >230°F
• Flash Point(°C): >110℃
• Boil Point(°C): 255-256℃
• Melt Point(°C): 26 °C
• Molecular Weight: 214.080 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 212.925 Da
• Monoisotopic Mass: 212.925 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 154.000
• 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