2-Bromophenyl Isothiocyanate - ≥96% , CAS No.13037-60-0

CAS: 13037-60-0 Cat. No.: B140603 Fórmula: C₇H₄BrNS Peso molecular: 214.08 Beilstein Registry Number: 2802536 Número EC: 626-134-5

GRADE & PURITY ≥96%

Synonyms

o-bromophenyl isothiocyanate | FT-0608830 | SY012570 | 2-Bromophenyl isothiocyanate, 98% | Isothiocyanic Acid 2-Bromophenyl Ester | Benzene,1-bromo-2-isothiocyanato- | EN300-1263635 | MFCD00004799 | 1-Bromo-2-isothiocyanatobenzene # | Benzene, bromoisothi

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

2-Bromophenyl isothiocyanate has been used in the synthesis of 4-monosubstituted and 4,4-disubstituted 1,4-dihydro-3,1-benzoxazine-2-thiones.

Specifications

Sinónimos

o-bromophenyl isothiocyanate | FT-0608830 | SY012570 | 2-Bromophenyl isothiocyanate, 98% | Isothiocyanic Acid 2-Bromophenyl Ester | Benzene,1-bromo-2-isothiocyanato- | EN300-1263635 | MFCD00004799 | 1-Bromo-2-isothiocyanatobenzene # | Benzene, bromoisothi

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Argon charged,Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 508808390
• Sonrisas canónicas: C1=CC=C(C(=C1)N=C=S)Br
• IUPAC Name: 1-bromo-2-isothiocyanatobenzene
• InChIKey: PAFORXDSYWMYGP-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
• Isómeros SMILES: C1=CC=C(C(=C1)N=C=S)Br
• WGK Alemania: 3
• Peso molecular: 214.08
• Beilstein: 2802536
• Reaxy-Rn: 2802536
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2802536&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture Sensitive
• Índice de refracción: 1.6843
• Punto de inflamación (°F): >230°F
• Punto de inflamación (°C): >110℃
• Punto de ebullición (°C): 118°C/8mmHg
• Peso molecular: 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: 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