2-(3-chloropropyl)-1，3-dioxolane - ≥97%(GC) , CAS No.16686-11-6

CAS: 16686-11-6 Cat. No.: C132505 Molecular Weight: 150.6 Beilstein Registry Number: 1236588

GRADE & PURITY ≥97%(GC)

Synonyms

TD8141 | 2-(3-Chloropropyl)-1,3-dioxolane, >=97.0% (GC) | J-010311 | 2-(3-chloropropyl)-dioxolan | AM20080476 | 2-(3-Chloro-propyl)-[1,3]dioxolane | 2-(3-chloro-propyl)-[1,3]-dioxolane | SCHEMBL1238908 | 4-Chlorobutyraldehyde ethylene acetal | 2-(3-Chloro

Storage

Room temperature

Shipped In

Normal

Overview

2-(3-Chloropropyl)-1,3-dioxolane (2-(3′-chloropropyl)-1,3-dioxolane) is a masked γ-chlorobutyraldehyde and was used for the introduction of 3-(1,3-dioxolan-2-yl)propyl moiety. It was also used in the synthesis of: . (±)-histrionicotoxin and (±)-histrionicotoxin 235A using a two-directional strategy . 4-iodobutyraldehyde, 5-iodovaleraldehyde and 5-iodo-2-petanone . corresponding phosphonate

Specifications

Synonyms

TD8141 | 2-(3-Chloropropyl)-1, 3-dioxolane, >=97.0% (GC) | J-010311 | 2-(3-chloropropyl)-dioxolan | AM20080476 | 2-(3-Chloro-propyl)-[1, 3]dioxolane | 2-(3-chloro-propyl)-[1, 3]-dioxolane | SCHEMBL1238908 | 4-Chlorobutyraldehyde ethylene acetal | 2-(3-Chloro

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Canonical Smiles: C1COC(O1)CCCCl
• IUPAC Name: 2-(3-chloropropyl)-1,3-dioxolane
• InChIKey: ZBPUNVFDQXYNDY-UHFFFAOYSA-N
• INCHI: 1S/C6H11ClO2/c7-3-1-2-6-8-4-5-9-6/h6H,1-5H2
• Isomeric SMILES: C1COC(O1)CCCCl
• WGK Germany: 3
• Molecular Weight: 150.6
• Beilstein: 1236588
• Reaxy-Rn: 1236588
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1236588&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxolanes
      • Subclass 1,3-dioxolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxolanes
• Subclass: 1,3-dioxolanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dioxolanes
• Alternative Parents: Oxacyclic compounds Acetals Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Meta-dioxolane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
• 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

• Sensitivity: Air Sensitive
• Refractive Index: 1.45
• Flash Point(°F): 174.2 °F
• Flash Point(°C): 79 °C
• Boil Point(°C): 53 °C/0.5 mmHg
• Molecular Weight: 150.600 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 150.045 Da
• Monoisotopic Mass: 150.045 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 71.500
• 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