2-(4-Chlorophenyl)-2-propanol - ≥97% , CAS No.1989-25-9

CAS: 1989-25-9 Cat. No.: C302695 Formule: C₉H₁₁ClO Poids moléculaire: 170.64 Numéro CE: 217-865-7

GRADE & PURITY ≥97%

Synonyms

Benzenemethanol, 4-chloro-alpha,alpha-dimethyl- | Benzenemethanol, 4-chloro-.alpha.,.alpha.-dimethyl- | AS-64058 | EINECS 217-865-7 | SCHEMBL1016971 | 2-(4-chloro-phenyl)-propan-2-ol | 2-(4-chlorophenyl)propan-2-ol | C3324 | MFCD11870102 | p-Chloro-alpha,

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonymes

Benzenemethanol, 4-chloro-alpha,alpha-dimethyl- | Benzenemethanol, 4-chloro-.alpha.,.alpha.-dimethyl- | AS-64058 | EINECS 217-865-7 | SCHEMBL1016971 | 2-(4-chloro-phenyl)-propan-2-ol | 2-(4-chlorophenyl)propan-2-ol | C3324 | MFCD11870102 | p-Chloro-alpha,

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Pubchem Sid

488184982

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184982

Sourires canoniques

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

IUPAC Name

2-(4-chlorophenyl)propan-2-ol

InChIKey

JQZCRSDZIWKYBF-UHFFFAOYSA-N

INCHI

1S/C9H11ClO/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6,11H,1-2H3

Isomères SMILES

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

Poids moléculaire

170.64

Reaxy-Rn

1861176

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1861176&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 Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - 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

• Solubilité: Soluble in Methanol
• Point d'ébullition (°C): 96°C/3mmHg(lit.)
• Point de fusion (°C): 43 °C
• Poids moléculaire: 170.630 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 170.05 Da
• Monoisotopic Mass: 170.05 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 126.000
• 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