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

CAS: 578-39-2 Cat. No.: H139023 분자식: HOC₆H₃(CH₃)CO₂H 분자량: 152.15 Beilstein Registry Number: 10(4)591 EC 번호: 209-422-1

등급 & 순도 ≥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

사양

동의어

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% |

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

488184151

Pubchem Sid Url

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

정식 스마일

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)

이성체 SMILES

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

WGK 독일

2

분자량

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
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in Methanol
• 녹는점(°C): 177-181 °C
• 분자량: 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