1-(Allyloxy)-4-chlorobenzene - ≥95% , CAS No.13997-70-1

CAS: 13997-70-1 Cat. No.: C735560 Molecular Weight: 168.62 PubChem CID: 257946

GRADE & PURITY ≥95%

Synonyms

1-ALLYLOXY-4-CHLOROBENZENE | ALLYLP-CHLOROPHENYLETHER | ALLYL4-CHLOROPHENYLETHER | 4-CHLORO-ALLYLOXYBENZENE | 1-chloro-4-prop-2-enoxybenzene | 1-chloro-4-prop-2-enoxy-benzene | 1-Chloro-4-(2-propen-1-yloxy)-benzene

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1-ALLYLOXY-4-CHLOROBENZENE | ALLYLP-CHLOROPHENYLETHER | ALLYL4-CHLOROPHENYLETHER | 4-CHLORO-ALLYLOXYBENZENE | 1-chloro-4-prop-2-enoxybenzene | 1-chloro-4-prop-2-enoxy-benzene | 1-Chloro-4-(2-propen-1-yloxy)-benzene

Specifications & Purity

≥95%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Product Properties

• ALogP: 3.6

Names and Identifiers

• Canonical Smiles: C=CCOC1=CC=C(C=C1)Cl
• IUPAC Name: 1-chloro-4-prop-2-enoxybenzene
• InChIKey: KWXDOKLIYYAHJN-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClO/c1-2-7-11-9-5-3-8(10)4-6-9/h2-6H,1,7H2
• Isomeric SMILES: C=CCOC1=CC=C(C=C1)Cl
• PubChem CID: 257946
• Molecular Weight: 168.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Chlorobenzenes Alkyl aryl ethers Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Halobenzene - Chlorobenzene - Alkyl aryl ether - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

• Molecular Weight: 168.620 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 168.034 Da
• Monoisotopic Mass: 168.034 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 117.000
• 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