3-Hydroxy-5-methylbenzonitrile - ≥97% , CAS No.95658-81-4

CAS: 95658-81-4 Cat. No.: H196080 Summenformel: C₈H₇NO Molekulargewicht: 133.15 EG-Nummer: 981-730-5

GRADE & PURITY ≥97%

Synonyms

3-Hydroxy-5-methylbenzonitrile | 3-Hydroxy-5-methyl-benzonitrile | MFCD16999137 | FT-0687036 | DS-2087 | SCHEMBL509567 | TS-01717 | Benzonitrile, 3-hydroxy-5-methyl- | MB25636 | OATUMQZBLZQKBX-UHFFFAOYSA-N | EN300-188983 | DTXSID60620622 | A858961 | AKOS0

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyme

3-Hydroxy-5-methylbenzonitrile | 3-Hydroxy-5-methyl-benzonitrile | MFCD16999137 | FT-0687036 | DS-2087 | SCHEMBL509567 | TS-01717 | Benzonitrile, 3-hydroxy-5-methyl- | MB25636 | OATUMQZBLZQKBX-UHFFFAOYSA-N | EN300-188983 | DTXSID60620622 | A858961 | AKOS0

Spezifikationen & Reinheit

≥97%

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 528759200
• Kanonisches Lächeln: CC1=CC(=CC(=C1)O)C#N
• IUPAC Name: 3-hydroxy-5-methylbenzonitrile
• InChIKey: OATUMQZBLZQKBX-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO/c1-6-2-7(5-9)4-8(10)3-6/h2-4,10H,1H3
• Isomere SMILES: CC1=CC(=CC(=C1)O)C#N
• Molekulargewicht: 133.15
• Reaxy-Rn: 3235431
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3235431&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Meta cresols
• Alternative Parents: Benzonitriles Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Nitriles Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-cresol - Benzonitrile - 1-hydroxy-4-unsubstituted benzenoid - 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
• Beschreibung: This compound belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 133.150 g/mol
• XLogP3: 1.600
• 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