2-[(3-Bromophenyl)methyl]-4-methoxybutanoic acid - ≥95% , CAS No.1182757-92-1

CAS: 1182757-92-1 Cat. No.: B1242518 Molecular Weight: 287.14 PubChem CID: 54594906

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COCCC(CC1=CC(=CC=C1)Br)C(=O)O
• IUPAC Name: 2-[(3-bromophenyl)methyl]-4-methoxybutanoic acid
• InChIKey: YVHMMTQUCMUJMW-UHFFFAOYSA-N
• INCHI: 1S/C12H15BrO3/c1-16-6-5-10(12(14)15)7-9-3-2-4-11(13)8-9/h2-4,8,10H,5-7H2,1H3,(H,14,15)
• Isomeric SMILES: COCCC(CC1=CC(=CC=C1)Br)C(=O)O
• PubChem CID: 54594906
• Molecular Weight: 287.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Bromobenzenes Aryl bromides Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Bromobenzene - Halobenzene - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl bromide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Organic oxide - Organohalogen compound - Organobromide - Carbonyl group - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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: 287.150 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 286.02 Da
• Monoisotopic Mass: 286.02 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 220.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1