Methyl 1-(4-bromophenyl)cyclopropanecarboxylate - ≥98% , CAS No.638220-35-6

CAS: 638220-35-6 Cat. No.: M185733 Molecular Weight: 255.1

GRADE & PURITY ≥98%

Synonyms

Cyclopropanecarboxylic acid, 1-(4-bromophenyl)-, methyl ester | HNTJWMPUBJHPLD-UHFFFAOYSA-N | MFCD12913964 | FT-0770295 | SCHEMBL349353 | AKOS015835648 | 1-(4-Bromo-phenyl)-cyclopropanecarboxylic acid methyl ester | 1-(4-bromophenyl)-cyclopropanecarboxyli

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Cyclopropanecarboxylic acid, 1-(4-bromophenyl)-, methyl ester | HNTJWMPUBJHPLD-UHFFFAOYSA-N | MFCD12913964 | FT-0770295 | SCHEMBL349353 | AKOS015835648 | 1-(4-Bromo-phenyl)-cyclopropanecarboxylic acid methyl ester | 1-(4-bromophenyl)-cyclopropanecarboxyli

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201355
• Canonical Smiles: COC(=O)C1(CC1)C2=CC=C(C=C2)Br
• IUPAC Name: methyl 1-(4-bromophenyl)cyclopropane-1-carboxylate
• InChIKey: HNTJWMPUBJHPLD-UHFFFAOYSA-N
• INCHI: 1S/C11H11BrO2/c1-14-10(13)11(6-7-11)8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3
• Isomeric SMILES: COC(=O)C1(CC1)C2=CC=C(C=C2)Br
• Molecular Weight: 255.1
• Reaxy-Rn: 14248435
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14248435&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: Cyclopropanecarboxylic acids and derivatives Aryl bromides Methyl esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl bromide - Aryl halide - Cyclopropanecarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organobromide - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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

• Molecular Weight: 255.110 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 253.994 Da
• Monoisotopic Mass: 253.994 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 227.000
• 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