4-Hydroxy-3-methylbenzonitrile - ≥98% , CAS No.15777-70-5

CAS: 15777-70-5 Cat. No.: H587438 Formule: C₈H₇NO Poids moléculaire: 133.15 Numéro CE: 871-031-2

GRADE & PURITY ≥98%

Synonyms

A849570 | WTTADDGUHFYGEH-UHFFFAOYSA-N | SCHEMBL2331670 | AKOS008140745 | AS-19632 | 4-cyanocresol | AC-28624 | Benzonitrile, 4-hydroxy-3-methyl- | MFCD11848762 | MB10144 | EN300-64165 | 4-hydroxy-3-methylbenzonitrile | 4-hydroxy-3-methyl-benzonitrile | 3-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonymes

A849570 | WTTADDGUHFYGEH-UHFFFAOYSA-N | SCHEMBL2331670 | AKOS008140745 | AS-19632 | 4-cyanocresol | AC-28624 | Benzonitrile, 4-hydroxy-3-methyl- | MFCD11848762 | MB10144 | EN300-64165 | 4-hydroxy-3-methylbenzonitrile | 4-hydroxy-3-methyl-benzonitrile | 3-

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528760950

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528760950

Sourires canoniques

CC1=C(C=CC(=C1)C#N)O

IUPAC Name

4-hydroxy-3-methylbenzonitrile

InChIKey

WTTADDGUHFYGEH-UHFFFAOYSA-N

INCHI

1S/C8H7NO/c1-6-4-7(5-9)2-3-8(6)10/h2-4,10H,1H3

Isomères SMILES

CC1=C(C=CC(=C1)C#N)O

Poids moléculaire

133.15

Reaxy-Rn

2080019

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2080019&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Ortho cresols
• Alternative Parents: Benzonitriles Toluenes 1-hydroxy-2-unsubstituted benzenoids Nitriles Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-cresol - Benzonitrile - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.
• 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

• Poids moléculaire: 133.150 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 133.053 Da
• Monoisotopic Mass: 133.053 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 158.000
• 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