4-Bromophenyl Isothiocyanate - ≥97%(GC) , CAS No.1985-12-2

CAS: 1985-12-2 Cat. No.: B140608 Molecular Weight: 214.08 Beilstein Registry Number: 878549 EC Number: 628-470-8

GRADE & PURITY ≥97%(GC)

Synonyms

WLN: SCNR DE | EN300-24199 | FS-3858 | NCIOpen2_003623 | J-802132 | DTXSID30173594 | 1-isothiocyanato-4-bromobenzene | Trichofytocid | I0526 | F1915-0004 | ISOTHIOCYANIC ACID, p-BROMOPHENYL ESTER | AKOS000212188 | 4-Bromophenyl isothiocyanate, 97% | p-Bro

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

4-Bromophenyl isothiocyanate was used in the synthesis of 1-(4-bromophenyl)-3-ethyl-(1,2-dideoxy-D-glycero-α-D-galacto-heptofurano)[2,1-d]imidazolidine-2-thione.

Specifications

Synonyms

WLN: SCNR DE | EN300-24199 | FS-3858 | NCIOpen2_003623 | J-802132 | DTXSID30173594 | 1-isothiocyanato-4-bromobenzene | Trichofytocid | I0526 | F1915-0004 | ISOTHIOCYANIC ACID, p-BROMOPHENYL ESTER | AKOS000212188 | 4-Bromophenyl isothiocyanate, 97% | p-Bro

Specifications & Purity

≥97%(GC)

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 508813497
• Canonical Smiles: C1=CC(=CC=C1N=C=S)Br
• IUPAC Name: 1-bromo-4-isothiocyanatobenzene
• InChIKey: XQACWEBGSZBLRG-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1N=C=S)Br
• WGK Germany: 3
• RTECS: NX8400000
• Molecular Weight: 214.08
• Beilstein: 878549
• Reaxy-Rn: 878549
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=878549&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
• Flash Point(°F): >230°F
• Flash Point(°C): >110℃
• Boil Point(°C): 144-145℃/5mmHg
• Melt Point(°C): 58-62℃
• Molecular Weight: 214.080 g/mol
• XLogP3: 4.000
• 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: 146.000
• 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