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

CAS: 15777-70-5 Cat. No.: H587438 Formula: C₈H₇NO Peso molecolare: 133.15 Numero EC: 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

Sinonimi

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-

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Argon charged

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 528760950
• Sorrisi canonici: 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
• Isomeri SMILES: CC1=C(C=CC(=C1)C#N)O
• Peso molecolare: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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