3-Hydroxy-2-methylbenzoic acid - ≥98% , CAS No.603-80-5

CAS: 603-80-5 Cat. No.: H117220 Summenformel: C₈H₈O₃ Molekulargewicht: 152.15 Beilstein Registry Number: 10(4)590 EG-Nummer: 629-955-7

GRADE & PURITY ≥98%

Synonyms

Q27464394 | RIERSGULWXEJKL-UHFFFAOYSA-N | 3-Hydroxy-2-methylbenzoic Acid | 3-Hydroxy-2-Methyl-Benzoic Acid | EN300-98007 | FT-0615805 | H0885 | PF0 | FS-3157 | SY001962 | 3-Hydroxy-2-methyl benzoic acid | DTXSID50291103 | 2-Fluoro-4-biphenylboronicacid |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

Q27464394 | RIERSGULWXEJKL-UHFFFAOYSA-N | 3-Hydroxy-2-methylbenzoic Acid | 3-Hydroxy-2-Methyl-Benzoic Acid | EN300-98007 | FT-0615805 | H0885 | PF0 | FS-3157 | SY001962 | 3-Hydroxy-2-methyl benzoic acid | DTXSID50291103 | 2-Fluoro-4-biphenylboronicacid |

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488189030
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189030
• Kanonisches Lächeln: CC1=C(C=CC=C1O)C(=O)O
• IUPAC Name: 3-hydroxy-2-methylbenzoic acid
• InChIKey: RIERSGULWXEJKL-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3,(H,10,11)
• Isomere SMILES: CC1=C(C=CC=C1O)C(=O)O
• Molekulargewicht: 152.15
• Beilstein: 10(4)590
• Reaxy-Rn: 2613791
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2613791&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: Benzoic acids Ortho cresols Benzoyl derivatives Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzoic acid - Benzoic acid - Benzoyl - O-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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

• Schmelzpunkt (°C): 145-147°C
• Molekulargewicht: 152.150 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 155.000
• 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