mono-Methyl phthalate - ≥97% , CAS No.4376-18-5

CAS: 4376-18-5 Cat. No.: M131640 Fórmula: C₉H₈O₄ Peso molecular: 180.16 Beilstein Registry Number: 2048766 Número EC: 224-476-6

GRADE & PURITY ≥97%

Synonyms

NSC8281 | NSC-8281 | 2-(Methoxycarbonyl)benzoic acid # | D 3 (ester) | DTXSID9040001 | AM20060631 | NSC 8281 | MFCD00002466 | O-(methoxycarbonyl)benzoate | CAS-4376-18-5 | FT-0672488 | METHYLPHTHALATE | AR-360/13197749 | TS-02513 | MONOMETHYL PHTHALATE |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

NSC8281 | NSC-8281 | 2-(Methoxycarbonyl)benzoic acid # | D 3 (ester) | DTXSID9040001 | AM20060631 | NSC 8281 | MFCD00002466 | O-(methoxycarbonyl)benzoate | CAS-4376-18-5 | FT-0672488 | METHYLPHTHALATE | AR-360/13197749 | TS-02513 | MONOMETHYL PHTHALATE |

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

488182618

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182618

Sonrisas canónicas

COC(=O)C1=CC=CC=C1C(=O)O

IUPAC Name

2-methoxycarbonylbenzoic acid

InChIKey

FNJSWIPFHMKRAT-UHFFFAOYSA-N

INCHI

1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)

Isómeros SMILES

COC(=O)C1=CC=CC=C1C(=O)O

WGK Alemania

3

Peso molecular

180.16

Beilstein

2048766

Reaxy-Rn

2048766

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2048766&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Methyl esters Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water.
• Punto de fusión (°C): 82-84°C
• Peso molecular: 180.160 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 180.042 Da
• Monoisotopic Mass: 180.042 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 212.000
• 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