Methyl 4-chloro-2-methoxybenzoate - ≥98% , CAS No.78955-90-5

CAS: 78955-90-5 Cat. No.: M186643 Formule: C₉H₉ClO₃ Poids moléculaire: 200.6 Numéro CE: 813-126-3

GRADE & PURITY ≥98%

Synonyms

E78386 | A9887 | MFCD09800922 | 4-chloro-2-methoxybenzoic acid methyl ester | AKOS005147189 | BS-25944 | methyl 4-chloro-2-methoxybenzoate | DTXSID00316178 | METHYL4-CHLORO-2-METHOXYBENZOATE | 4-chloro-2-methoxy-benzoicacidmethylester | NSC300574 | NSC-30

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

E78386 | A9887 | MFCD09800922 | 4-chloro-2-methoxybenzoic acid methyl ester | AKOS005147189 | BS-25944 | methyl 4-chloro-2-methoxybenzoate | DTXSID00316178 | METHYL4-CHLORO-2-METHOXYBENZOATE | 4-chloro-2-methoxy-benzoicacidmethylester | NSC300574 | NSC-30

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Sourires canoniques

COC1=C(C=CC(=C1)Cl)C(=O)OC

IUPAC Name

methyl 4-chloro-2-methoxybenzoate

InChIKey

UTEXPQWKBMXWJD-UHFFFAOYSA-N

INCHI

1S/C9H9ClO3/c1-12-8-5-6(10)3-4-7(8)9(11)13-2/h3-5H,1-2H3

Isomères SMILES

COC1=C(C=CC(=C1)Cl)C(=O)OC

Poids moléculaire

200.6

Reaxy-Rn

3250254

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3250254&ln=

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 acid esters 4-halobenzoic acids and derivatives Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Methyl esters Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-methoxybenzoic acid or derivatives - Benzoate ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Methoxybenzene - Anisole - Phenol ether - Benzoyl - Phenoxy compound - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 200.620 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 200.024 Da
• Monoisotopic Mass: 200.024 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 78955-90-5, the molecular formula is C9H9ClO3, and the molecular weight is 200.6 g/mol. InChIKey UTEXPQWKBMXWJD-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.