3-(3-bromo-4-methoxy-phenyl)prop-2-enoic acid - ≥97% , CAS No.1080-07-5

CAS: 1080-07-5 Cat. No.: P626779 Molecular Weight: 257.08 PubChem CID: 719756

GRADE & PURITY ≥97%

Synonyms

3-BROMO-4-METHOXYCINNAMIC ACID | 1080-07-5 | 151539-49-0 | 3-(3-bromo-4-methoxyphenyl)acrylic acid | (2E)-3-(3-BROMO-4-METHOXYPHENYL)ACRYLIC ACID | (E)-3-(3-bromo-4-methoxyphenyl)acrylic acid | (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid | MFCD018488

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-BROMO-4-METHOXYCINNAMIC ACID | 1080-07-5 | 151539-49-0 | 3-(3-bromo-4-methoxyphenyl)acrylic acid | (2E)-3-(3-BROMO-4-METHOXYPHENYL)ACRYLIC ACID | (E)-3-(3-bromo-4-methoxyphenyl)acrylic acid | (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid | MFCD018488

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C=CC(=O)O)Br
• IUPAC Name: (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid
• InChIKey: VTHCKJFXUYPZAO-HWKANZROSA-N
• INCHI: 1S/C10H9BrO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
• Isomeric SMILES: COC1=C(C=C(C=C1)/C=C/C(=O)O)Br
• PubChem CID: 719756
• Molecular Weight: 257.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Styrenes Phenoxy compounds Methoxybenzenes Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Styrene - Alkyl aryl ether - Bromobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Benzenoid - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organobromide - Organohalogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic 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: 257.079 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 255.974 Da
• Monoisotopic Mass: 255.974 Da
• Topological Polar Surface Area: 46.500 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: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1