3-(4-Methoxy-3-trifluoromethylphenyl)-5-nitrobenzoic acid - ≥96% , CAS No.1261911-36-7

CAS: 1261911-36-7 Cat. No.: M1037976 Molecular Weight: 341.24 PubChem CID: 53228645

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)O)C(F)(F)F
• IUPAC Name: 3-[4-methoxy-3-(trifluoromethyl)phenyl]-5-nitrobenzoic acid
• InChIKey: MTDJGXASNFJIEW-UHFFFAOYSA-N
• INCHI: 1S/C15H10F3NO5/c1-24-13-3-2-8(7-12(13)15(16,17)18)9-4-10(14(20)21)6-11(5-9)19(22)23/h2-7H,1H3,(H,20,21)
• Isomeric SMILES: COC1=C(C=C(C=C1)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)O)C(F)(F)F
• PubChem CID: 53228645
• Molecular Weight: 341.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Nitrobenzoic acids and derivatives Trifluoromethylbenzenes Benzoic acids Nitrobenzenes Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Organic salts Hydrocarbon derivatives Alkyl fluorides Organofluorides Organonitrogen compounds Organopnictogen compounds Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Nitrobenzoate - Trifluoromethylbenzene - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organopnictogen compound - Organohalogen compound - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 341.240 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 341.051 Da
• Monoisotopic Mass: 341.051 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 479.000
• 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