ácido 3-(ciclopropilmetoxi)-4-(difluorometoxi)benzoico - ≥98% , CAS No.162401-62-9

CAS: 162401-62-9 Cat. No.: C167706 Peso molecular: 258.22 Número EC: 605-288-7

GRADE & PURITY ≥98%

Synonyms

BCP07140 | FT-0660843 | 3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid; 3-Cyclopropylmethoxy-4-difluoromethoxybenzoic Acid; Roflumilast Related Compound D | 3-Cyclopropylmethoxy-4-difluoromethoxy-benzoicacid | MFCD04621687 | SY042625 | C12H12F2O4

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

BCP07140 | FT-0660843 | 3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid; 3-Cyclopropylmethoxy-4-difluoromethoxybenzoic Acid; Roflumilast Related Compound D | 3-Cyclopropylmethoxy-4-difluoromethoxy-benzoicacid | MFCD04621687 | SY042625 | C12H12F2O4

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504760724
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760724
• Sonrisas canónicas: C1CC1COC2=C(C=CC(=C2)C(=O)O)OC(F)F
• IUPAC Name: 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid
• InChIKey: IGFDIFLMMLWKKY-UHFFFAOYSA-N
• INCHI: 1S/C12H12F2O4/c13-12(14)18-9-4-3-8(11(15)16)5-10(9)17-6-7-1-2-7/h3-5,7,12H,1-2,6H2,(H,15,16)
• Isómeros SMILES: C1CC1COC2=C(C=CC(=C2)C(=O)O)OC(F)F
• Peso molecular: 258.22
• Reaxy-Rn: 11413145
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11413145&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Alkyl halide - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 118-120°C
• Peso molecular: 258.220 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 258.07 Da
• Monoisotopic Mass: 258.07 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 294.000
• 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