2-Bromo-4-methoxy-1-(trifluoromethyl)benzene - ≥98% , CAS No.944901-07-9

CAS: 944901-07-9 Cat. No.: B195999 Molecular Weight: 255.03 EC Number: 881-635-8

GRADE & PURITY ≥98%

Synonyms

DTXSID70630914 | 2-Bromo-4-methoxy-1-(trifluoromethyl)benzene | CL8601 | AKOS015999914 | AB57028 | SCHEMBL1042195 | SY119775 | FT-0715186 | MFCD10696314 | 3-BROMO-4-(TRIFLUOROMETHYL)ANISOLE | DS-17966 | 3-BROMO-4-TRIFLUOROMETHYLANISOLE

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DTXSID70630914 | 2-Bromo-4-methoxy-1-(trifluoromethyl)benzene | CL8601 | AKOS015999914 | AB57028 | SCHEMBL1042195 | SY119775 | FT-0715186 | MFCD10696314 | 3-BROMO-4-(TRIFLUOROMETHYL)ANISOLE | DS-17966 | 3-BROMO-4-TRIFLUOROMETHYLANISOLE

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200288
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200288
• Canonical Smiles: COC1=CC(=C(C=C1)C(F)(F)F)Br
• IUPAC Name: 2-bromo-4-methoxy-1-(trifluoromethyl)benzene
• InChIKey: QLLWMDACMSDONJ-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrF3O/c1-13-5-2-3-6(7(9)4-5)8(10,11)12/h2-4H,1H3
• Isomeric SMILES: COC1=CC(=C(C=C1)C(F)(F)F)Br
• Molecular Weight: 255.03
• Reaxy-Rn: 29351154
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29351154&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Ether - Organofluoride - Organooxygen compound - Alkyl fluoride - Organic oxygen compound - Hydrocarbon derivative - Alkyl halide - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

• Molecular Weight: 255.030 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 253.955 Da
• Monoisotopic Mass: 253.955 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 171.000
• 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