3-Chloro-5-methylphenol - ≥98% , CAS No.58291-77-3

CAS: 58291-77-3 Cat. No.: C194058 Formula: C₇H₇ClO Molecular Weight: 142.58 EC Number: 877-674-5

GRADE & PURITY ≥98%

Synonyms

MFCD08234650 | 5-Chloro-m-cresol | FT-0649041 | 3-chloro-5-methylphenol | CL9152 | MB05590 | Z1198176469 | A869483 | 3-CHLORO-5-HYDROXYTOLUENE | AM82863 | AKOS006284248 | SCHEMBL12503 | QXHZLCYUCTZZNL-UHFFFAOYSA-N | SY030405 | DS-12743 | DTXSID20274544 |

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

MFCD08234650 | 5-Chloro-m-cresol | FT-0649041 | 3-chloro-5-methylphenol | CL9152 | MB05590 | Z1198176469 | A869483 | 3-CHLORO-5-HYDROXYTOLUENE | AM82863 | AKOS006284248 | SCHEMBL12503 | QXHZLCYUCTZZNL-UHFFFAOYSA-N | SY030405 | DS-12743 | DTXSID20274544 |

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528758725
• Canonical Smiles: CC1=CC(=CC(=C1)Cl)O
• IUPAC Name: 3-chloro-5-methylphenol
• InChIKey: QXHZLCYUCTZZNL-UHFFFAOYSA-N
• INCHI: 1S/C7H7ClO/c1-5-2-6(8)4-7(9)3-5/h2-4,9H,1H3
• Isomeric SMILES: CC1=CC(=CC(=C1)Cl)O
• Molecular Weight: 142.58
• Reaxy-Rn: 6313026
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6313026&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Meta cresols
• Alternative Parents: M-chlorophenols Toluenes Chlorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halophenol - 3-chlorophenol - M-cresol - Chlorobenzene - Halobenzene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.
• 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

• Molecular Weight: 142.580 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 142.019 Da
• Monoisotopic Mass: 142.019 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 94.900
• 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