4-Hydroxy-2-methylbenzoic acid - ≥98% , CAS No.578-39-2

CAS: 578-39-2 Cat. No.: H139023 Summenformel: HOC₆H₃(CH₃)CO₂H Molekulargewicht: 152.15 Beilstein Registry Number: 10(4)591 EG-Nummer: 209-422-1

QUALITÄT & REINHEIT ≥98%

Synonyms

A8235 | EINECS 209-422-1 | SY014356 | AKOS005256094 | BCP24571 | NSC85496 | NSC-85496 | FS-3561 | J-515477 | 4-Hydroxy-o-toluic acid | UNII-U4NMG5AH8R | 4,2-Cresotic acid | AM20060677 | 2-Methyl-4-hydroxybenzoicacid | 4-Hydroxy-2-methylbenzoic acid, 98% |

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

A8235 | EINECS 209-422-1 | SY014356 | AKOS005256094 | BCP24571 | NSC85496 | NSC-85496 | FS-3561 | J-515477 | 4-Hydroxy-o-toluic acid | UNII-U4NMG5AH8R | 4,2-Cresotic acid | AM20060677 | 2-Methyl-4-hydroxybenzoicacid | 4-Hydroxy-2-methylbenzoic acid, 98% |

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488184151

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184151

Kanonisches Lächeln

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

IUPAC Name

4-hydroxy-2-methylbenzoic acid

InChIKey

BBMFSGOFUHEVNP-UHFFFAOYSA-N

INCHI

1S/C8H8O3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)

Isomere SMILES

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

WGK Deutschland

2

Molekulargewicht

152.15

Beilstein

10(4)591

Reaxy-Rn

2690770

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2690770&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 Meta cresols Benzoyl derivatives Toluenes 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 - M-cresol - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Methanol
• Schmelzpunkt (°C): 177-181 °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