4-Hydroxy-3-methylbenzoic Acid - 10mM in DMSO , CAS No.499-76-3

CAS: 499-76-3 Cat. No.: H424299 분자식: C₈H₈O₃ 분자량: 152.15 Beilstein Registry Number: 10(4)607 EC 번호: 207-890-1

GRADE & PURITY 10mM in DMSO

Synonyms

DTXSID50198148 | 4-hydroxy-3-methyl benzoic acid | SCHEMBL172420 | Z995149794 | 3-Methyl-4-hydroxybenzoate | AM20060888 | 4-Hydroxy-3-methylbenzoic acid, 97% | FT-0632234 | H1319 | TD1029 | 4-Hydroxy-3-MethylbenzoicAcid | 4-Hydroxy-m-toluate | EN300-10244

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

동의어

DTXSID50198148 | 4-hydroxy-3-methyl benzoic acid | SCHEMBL172420 | Z995149794 | 3-Methyl-4-hydroxybenzoate | AM20060888 | 4-Hydroxy-3-methylbenzoic acid, 97% | FT-0632234 | H1319 | TD1029 | 4-Hydroxy-3-MethylbenzoicAcid | 4-Hydroxy-m-toluate | EN300-10244

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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이름과 식별자

Pubchem Sid

528760951

정식 스마일

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

IUPAC Name

4-hydroxy-3-methylbenzoic acid

InChIKey

LTFHNKUKQYVHDX-UHFFFAOYSA-N

INCHI

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

이성체 SMILES

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

WGK 독일

2

분자량

152.15

Beilstein

10(4)607

Reaxy-Rn

2082472

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2082472&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 Ortho 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 - O-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: toluenes - monohydroxybenzoic acid

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

화학 및 물리적 특성

• 녹는점(°C): 173-177°C
• 분자량: 152.150 g/mol
• XLogP3: 0.900
• 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