4-(Hydroxymethyl)-2-methoxybenzoic acid , CAS No.158089-31-7

CAS: 158089-31-7 Cat. No.: H1028034 Formula: C₉H₁₀O₄ Peso molecolare: 182.17 Numero EC: 821-924-8 PubChem CID: 21254814

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

COC1=C(C=CC(=C1)CO)C(=O)O

IUPAC Name

4-(hydroxymethyl)-2-methoxybenzoic acid

InChIKey

CCGBZHBLBWASBY-UHFFFAOYSA-N

INCHI

1S/C9H10O4/c1-13-8-4-6(5-10)2-3-7(8)9(11)12/h2-4,10H,5H2,1H3,(H,11,12)

Isomeri SMILES

COC1=C(C=CC(=C1)CO)C(=O)O

PubChem CID

21254814

Peso molecolare

182.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 O-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: O-methoxybenzoic acids and derivatives
• Alternative Parents: Benzoic acids Phenoxy compounds Methoxybenzenes Benzyl alcohols Benzoyl derivatives Anisoles Alkyl aryl ethers Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-methoxybenzoic acid or derivatives - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Benzyl alcohol - Phenol ether - Methoxybenzene - Alkyl aryl ether - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Primary alcohol - Aromatic alcohol - Alcohol - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 182.170 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 182.058 Da
• Monoisotopic Mass: 182.058 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 180.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 158089-31-7, the molecular formula is C9H10O4, and the molecular weight is 182.17 g/mol. InChIKey CCGBZHBLBWASBY-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.