1-(4-Chlorophenyl)-2-methylpropan-2-ol - ≥98% , CAS No.5468-97-3

CAS: 5468-97-3 Cat. No.: C193867 Formule: C₁₀H₁₃ClO Poids moléculaire: 184.66 Numéro CE: 226-791-4

GRADE & PURITY ≥98%

Synonyms

2-(2,2-Dimethyl-6-oxocyclohexyl)acetic acid | Benzenethanol, 4-chloro-.alpha.,.alpha.-dimethyl- | NSC-717335 | Butyric acid, 2-amino-4-sulfo- | AI3-20630 | Benzeneethanol, 4-chloro-.alpha.,.alpha.-dimethyl- | DS-18299 | 1-(4-Chlorophenyl)-2-methyl-2-propa

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

2-(2,2-Dimethyl-6-oxocyclohexyl)acetic acid | Benzenethanol, 4-chloro-.alpha.,.alpha.-dimethyl- | NSC-717335 | Butyric acid, 2-amino-4-sulfo- | AI3-20630 | Benzeneethanol, 4-chloro-.alpha.,.alpha.-dimethyl- | DS-18299 | 1-(4-Chlorophenyl)-2-methyl-2-propa

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CC(C)(CC1=CC=C(C=C1)Cl)O
• IUPAC Name: 1-(4-chlorophenyl)-2-methylpropan-2-ol
• InChIKey: WAAJRPRSQXYYAA-UHFFFAOYSA-N
• INCHI: 1S/C10H13ClO/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6,12H,7H2,1-2H3
• Isomères SMILES: CC(C)(CC1=CC=C(C=C1)Cl)O
• Poids moléculaire: 184.66
• Reaxy-Rn: 2079672
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2079672&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Chlorobenzenes Aryl chlorides Tertiary alcohols Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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: 184.660 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 184.065 Da
• Monoisotopic Mass: 184.065 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 137.000
• 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 5468-97-3, the molecular formula is C10H13ClO, and the molecular weight is 184.66 g/mol. InChIKey WAAJRPRSQXYYAA-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.