2-Chloro-3-methylbenzoic Acid - ≥98%(GC) , CAS No.15068-35-6

CAS: 15068-35-6 Cat. No.: C132145 Formule: C₈H₇ClO₂ Poids moléculaire: 170.59 Beilstein Registry Number: 9(4)1719 Numéro CE: 675-700-8

GRADE & PURITY ≥98%(GC)

Synonyms

AC-3936 | CK2171 | LWOKLXMNGXXORN-UHFFFAOYSA- | SY014477 | MFCD00079736 | EN300-117678 | InChI=1/C8H7ClO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11) | 2-Chloro-3-methylbenzoicacid | Benzoic acid, 2-chloro-3-methyl- | FT-0600384 | 2-chloro-3-methyl ben

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

AC-3936 | CK2171 | LWOKLXMNGXXORN-UHFFFAOYSA- | SY014477 | MFCD00079736 | EN300-117678 | InChI=1/C8H7ClO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11) | 2-Chloro-3-methylbenzoicacid | Benzoic acid, 2-chloro-3-methyl- | FT-0600384 | 2-chloro-3-methyl ben

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(GC)

Noms et identifiants

• Pubchem Sid: 504757188
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757188
• Sourires canoniques: CC1=C(C(=CC=C1)C(=O)O)Cl
• IUPAC Name: 2-chloro-3-methylbenzoic acid
• InChIKey: LWOKLXMNGXXORN-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)
• Isomères SMILES: CC1=C(C(=CC=C1)C(=O)O)Cl
• Poids moléculaire: 170.59
• Beilstein: 9(4)1719
• Reaxy-Rn: 972383
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=972383&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Toluenes Chlorobenzenes Aryl chlorides Vinylogous halides Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 2-halobenzoic acid - 2-halobenzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Toluene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• 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

Cibles associées (non humaines)

Staphylococcus aureus (210822 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in Methanol
• Point de fusion (°C): 140-144°C
• Poids moléculaire: 170.590 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 170.013 Da
• Monoisotopic Mass: 170.013 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• 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

Références

1. Yang Tao, Xiaoting Liu, Yunping Zhoujin, Panpan Zhou, Sean Parkin, Tonglei Li, Ju Guo, Faquan Yu, Sihui Long.  (2022)  Conformational flexibility and substitution pattern lead to polymorphism of 3-methyl-2-(phenylamino)benzoic acid.  CRYSTENGCOMM,  24  (17): (3217-3229).  [PMID:] [10.1039/D2CE00126H]

Foire aux questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). 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 15068-35-6, the molecular formula is C8H7ClO2, and the molecular weight is 170.59 g/mol. InChIKey LWOKLXMNGXXORN-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.