o-Toluoyl chloride - ≥96% , CAS No.933-88-0

CAS: 933-88-0 Cat. No.: T298980 Molecular Weight: 154.59 Beilstein Registry Number: 9464 EC Number: 213-273-8 PubChem CID: 70276

GRADE & PURITY ≥96%

Synonyms

(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide | o-Toluoyl chloride, 99% | DTXSID1061314 | FT-0633137 | o-Methylbenzoyl chloride | L4C1UY2NYH | MFCD00000668 | o-methylbenzoylchlorid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide | o-Toluoyl chloride, 99% | DTXSID1061314 | FT-0633137 | o-Methylbenzoyl chloride | L4C1UY2NYH | MFCD00000668 | o-methylbenzoylchlorid

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1C(=O)Cl
• IUPAC Name: 2-methylbenzoyl chloride
• InChIKey: GPZXFICWCMCQPF-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
• Isomeric SMILES: CC1=CC=CC=C1C(=O)Cl
• WGK Germany: 3
• PubChem CID: 70276
• UN Number: 3265
• Molecular Weight: 154.59
• Beilstein: 9464
• Reaxy-Rn: 507933

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Toluenes Acyl chlorides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoyl - Toluene - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a 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

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive
• Refractive Index: 1.555
• Flash Point(°F): 170.6 °F
• Flash Point(°C): 101℃
• Boil Point(°C): 213°C
• Molecular Weight: 154.590 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 154.019 Da
• Monoisotopic Mass: 154.019 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 133.000
• 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

References

1. Yunchao He, Yaling Wu, Lingping Cheng, Shanshan He, Qiuhua Wang, Huiying Wang, Yanxiong Ke.  (2018)  Separation of Ketorolac enantiomers on polysaccharide-based chiral stationary phases using a polar organic mobile phase.  Separation Science Plus,  1  (5): (351-358).  [PMID:] [10.1002/sscp.201800048]