1-(4-Chlorophenyl)-3-buten-1-ol - ≥97% , CAS No.14506-33-3

CAS: 14506-33-3 Cat. No.: C468752 Molecular Weight: 182.65

GRADE & PURITY ≥97%

Synonyms

1-(4-Chlorophenyl)-3-buten-1-ol | EN300-375826 | 1-(4-Chlorophenyl)-3-buten-1-ol, 97% | AKOS010638320 | MFCD03427246 | 3H-1,2,4-Triazole-3-thione,1,2-dihydro-5-propyl-(9CI) | AS-77376 | Benzenemethanol, 4-chloro-a-2-propen-1-yl- | J-008044 | 4-(4-chloroph

Storage

Room temperature

Specifications

Synonyms

1-(4-Chlorophenyl)-3-buten-1-ol | EN300-375826 | 1-(4-Chlorophenyl)-3-buten-1-ol, 97% | AKOS010638320 | MFCD03427246 | 3H-1, 2, 4-Triazole-3-thione, 1, 2-dihydro-5-propyl-(9CI) | AS-77376 | Benzenemethanol, 4-chloro-a-2-propen-1-yl- | J-008044 | 4-(4-chloroph

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488193078
• Canonical Smiles: C=CCC(C1=CC=C(C=C1)Cl)O
• IUPAC Name: 1-(4-chlorophenyl)but-3-en-1-ol
• InChIKey: GJODRJDLQVBTMF-UHFFFAOYSA-N
• INCHI: 1S/C10H11ClO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h2,4-7,10,12H,1,3H2
• Isomeric SMILES: C=CCC(C1=CC=C(C=C1)Cl)O
• WGK Germany: 3
• Molecular Weight: 182.65
• Reaxy-Rn: 2248797
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2248797&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Secondary alcohols Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl halide - Aryl chloride - Secondary 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 chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene 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

Chemical and Physical Properties

• Boil Point(°C): 140°/2mm
• Molecular Weight: 182.640 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 182.05 Da
• Monoisotopic Mass: 182.05 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 139.000
• 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