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

CAS: 18776-12-0 Cat. No.: C153387 Molecular Weight: 170.64 EC Number: 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

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

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504759306
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759306
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC=C(C=C1)C(CCCl)O
• Molecular Weight: 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
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Very slightly soluble in Chloroform
• Refractive Index: 1.54
• Boil Point(°C): 116 °C/4 mmHg
• Melt Point(°C): 32 °C
• Molecular Weight: 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