4-Bromophenyl acetic acid methyl ester - ≥97% , CAS No.41841-16-1

CAS: 41841-16-1 Cat. No.: M176451 Molecular Weight: 229.073 EC Number: 688-432-1

GRADE & PURITY ≥97%

Synonyms

(4-bromophenyl)-acetic acid methylester | SY021204 | 4-Bromobenzeneacetic acid, methyl ester | AB3932 | 4-Bromophenyl acetic acid methyl ester | Z18830099 | AM20040440 | QHJOWSXZDCTNQX-UHFFFAOYSA-N | methyl2-(4-bromophenyl)acetate | Methyl (4-bromophenyl)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(4-bromophenyl)-acetic acid methylester | SY021204 | 4-Bromobenzeneacetic acid, methyl ester | AB3932 | 4-Bromophenyl acetic acid methyl ester | Z18830099 | AM20040440 | QHJOWSXZDCTNQX-UHFFFAOYSA-N | methyl2-(4-bromophenyl)acetate | Methyl (4-bromophenyl)

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504758451
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758451
• Canonical Smiles: COC(=O)CC1=CC=C(C=C1)Br
• IUPAC Name: methyl 2-(4-bromophenyl)acetate
• InChIKey: QHJOWSXZDCTNQX-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
• Isomeric SMILES: COC(=O)CC1=CC=C(C=C1)Br
• Molecular Weight: 229.073
• Reaxy-Rn: 2613992
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2613992&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 Methyl esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl halide - Aryl bromide - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - 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

• Molecular Weight: 229.070 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 227.979 Da
• Monoisotopic Mass: 227.979 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 151.000
• 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