3-Chloro-1-phenyl-1-propanol - ≥98%(GC) , CAS No.18776-12-0

CAS: 18776-12-0 Cat. No.: C153387 Peso molecular: 170.64 Número EC: 606-122-6

GRADE & PURITY ≥98%(GC)

Synonyms

(1R,5S)-1-(naphthalen-2-yl)-3-azabicyclo[3.1.0]hexane hydrochloride;Centanafadine hydrochloride; | racemic 3-chloro-1-phenyl-1-propanol | DTXSID80341286 | JZFUHAGLMZWKTF-UHFFFAOYSA-N | 3-Chloro-1-phenyl-1-propanol | J-012087 | SB44472 | BCP12491 | MFCD000

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

(1R, 5S)-1-(naphthalen-2-yl)-3-azabicyclo[3.1.0]hexane hydrochloride;Centanafadine hydrochloride; | racemic 3-chloro-1-phenyl-1-propanol | DTXSID80341286 | JZFUHAGLMZWKTF-UHFFFAOYSA-N | 3-Chloro-1-phenyl-1-propanol | J-012087 | SB44472 | BCP12491 | MFCD000

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504759306
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759306
• Sonrisas canónicas: C1=CC=C(C=C1)C(CCCl)O
• IUPAC Name: 3-chloro-1-phenylpropan-1-ol
• InChIKey: JZFUHAGLMZWKTF-UHFFFAOYSA-N
• INCHI: 1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2
• Isómeros SMILES: C1=CC=C(C=C1)C(CCCl)O
• Peso molecular: 170.64
• Reaxy-Rn: 2413850
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2413850&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Secondary alcohols Organochlorides Hydrocarbon derivatives Aromatic alcohols Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Propiedades químicas y físicas

• Solubilidad: Very slightly soluble in Chloroform
• Índice de refracción: 1.54
• Punto de ebullición (°C): 116 °C/4 mmHg
• Punto de fusión (°C): 32 °C
• Peso molecular: 170.630 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• 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: 99.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1