3-Cyano-4-isopropoxybenzoic acid - ≥98% , CAS No.258273-31-3

CAS: 258273-31-3 Cat. No.: C192357 Formule: C₁₁H₁₁NO₃ Poids moléculaire: 205.21 Numéro CE: 813-640-8

QUALITÉ & PURETÉ ≥98%

Synonyms

FQGLEMDXDTZJMJ-UHFFFAOYSA-N | 3-Cyano-4-((1-methylethyl)oxy)benzoic acid | MFCD09271830 | 3-cyano-4-(propan-2-yloxy)benzoic acid | UNII-6HGE0YD4NJ | 3-CYANO-4-ISOPROPOXYBENZOICACID | RP101124 | RP-101124 | 3-cyano-4-propan-2-yloxybenzoic acid | AKOS015920

Storage

Room temperature,Desiccated

Shipped In

Normal

Spécifications

Synonymes

FQGLEMDXDTZJMJ-UHFFFAOYSA-N | 3-Cyano-4-((1-methylethyl)oxy)benzoic acid | MFCD09271830 | 3-cyano-4-(propan-2-yloxy)benzoic acid | UNII-6HGE0YD4NJ | 3-CYANO-4-ISOPROPOXYBENZOICACID | RP101124 | RP-101124 | 3-cyano-4-propan-2-yloxybenzoic acid | AKOS015920

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Sourires canoniques

CC(C)OC1=C(C=C(C=C1)C(=O)O)C#N

IUPAC Name

3-cyano-4-propan-2-yloxybenzoic acid

InChIKey

FQGLEMDXDTZJMJ-UHFFFAOYSA-N

INCHI

1S/C11H11NO3/c1-7(2)15-10-4-3-8(11(13)14)5-9(10)6-12/h3-5,7H,1-2H3,(H,13,14)

Isomères SMILES

CC(C)OC1=C(C=C(C=C1)C(=O)O)C#N

Poids moléculaire

205.21

Reaxy-Rn

10429422

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10429422&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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 Benzonitriles Alkyl aryl ethers Nitriles Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Phenoxy compound - Benzonitrile - Benzoyl - Phenol ether - Alkyl aryl ether - Carboxylic acid derivative - Carboxylic acid - Ether - Carbonitrile - Nitrile - Organic oxygen compound - Organic nitrogen compound - Cyanide - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Point d'ébullition (°C): 371.4°C at 760 mmHg
• Poids moléculaire: 205.210 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 205.074 Da
• Monoisotopic Mass: 205.074 Da
• Topological Polar Surface Area: 70.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 279.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 258273-31-3, the molecular formula is C11H11NO3, and the molecular weight is 205.21 g/mol. InChIKey FQGLEMDXDTZJMJ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.