4-((((Tert-butoxy)carbonyl)amino)methyl)-3-fluorobenzoic acid - ≥95% , CAS No.744200-37-1

CAS: 744200-37-1 Cat. No.: T962969 Molecular Weight: 269.270 EC Number: 857-915-0

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NCC1=C(C=C(C=C1)C(=O)O)F
• IUPAC Name: 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
• InChIKey: MIRKJFHKYOINEZ-UHFFFAOYSA-N
• INCHI: 1S/C13H16FNO4/c1-13(2,3)19-12(18)15-7-9-5-4-8(11(16)17)6-10(9)14/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
• Molecular Weight: 269.270

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 3-halobenzoic acids Benzoic acids Benzoyl derivatives Fluorobenzenes Aryl fluorides Carbamate esters Carboxylic acids Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 3-halobenzoic acid - 3-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the 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: 269.270 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 269.106 Da
• Monoisotopic Mass: 269.106 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 340.000
• 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