2,6-Difluoro-4-methoxyphenylacetic acid - ≥95% , CAS No.886498-98-2

CAS: 886498-98-2 Cat. No.: D187751 Molecular Weight: 202.16 EC Number: 969-316-2

GRADE & PURITY ≥95%

Synonyms

KXWRAINJKJTUDG-UHFFFAOYSA-N | AM84023 | CL8751 | AKOS015853408 | 2-(2,6-difluoro-4-methoxyphenyl)acetic acid | 2-(2,6-difluoro-4-methoxy-phenyl)acetic Acid | 2,6-DIFLUORO-4-METHOXYBENZENEACETIC ACID | FT-0648756 | 2-(2,6-Difluoro-4-methoxyphenyl)aceticaci

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

KXWRAINJKJTUDG-UHFFFAOYSA-N | AM84023 | CL8751 | AKOS015853408 | 2-(2, 6-difluoro-4-methoxyphenyl)acetic acid | 2-(2, 6-difluoro-4-methoxy-phenyl)acetic Acid | 2, 6-DIFLUORO-4-METHOXYBENZENEACETIC ACID | FT-0648756 | 2-(2, 6-Difluoro-4-methoxyphenyl)aceticaci

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C(=C1)F)CC(=O)O)F
• IUPAC Name: 2-(2,6-difluoro-4-methoxyphenyl)acetic acid
• InChIKey: KXWRAINJKJTUDG-UHFFFAOYSA-N
• INCHI: 1S/C9H8F2O3/c1-14-5-2-7(10)6(4-9(12)13)8(11)3-5/h2-3H,4H2,1H3,(H,12,13)
• Isomeric SMILES: COC1=CC(=C(C(=C1)F)CC(=O)O)F
• Molecular Weight: 202.16
• Reaxy-Rn: 21235377
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21235377&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Fluorobenzenes Alkyl aryl ethers Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

• Boil Point(°C): 269.4°C
• Melt Point(°C): 138-141°C
• Molecular Weight: 202.150 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 202.044 Da
• Monoisotopic Mass: 202.044 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 198.000
• 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