Diethyl(3-bromopropyl)phosphonate - ≥95.0%(GC) , CAS No.1186-10-3

CAS: 1186-10-3 Cat. No.: D138076 Molecular Weight: 259.08 EC Number: 805-814-7

GRADE & PURITY ≥95%(GC)

Synonyms

A893087 | AMY42222 | EN300-97141 | NSC 138345 | PEIKTSJIUKYDPC-UHFFFAOYSA-N | 1-[3-bromopropyl(ethoxy)phosphoryl]oxyethane; | 1-bromo-3-diethoxyphosphorylpropane | diethyl 3-bromopropanphosphonate | AS-10528 | Diethyl(3-bromopropyl)phosphonate, 95% | diet

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A893087 | AMY42222 | EN300-97141 | NSC 138345 | PEIKTSJIUKYDPC-UHFFFAOYSA-N | 1-[3-bromopropyl(ethoxy)phosphoryl]oxyethane; | 1-bromo-3-diethoxyphosphorylpropane | diethyl 3-bromopropanphosphonate | AS-10528 | Diethyl(3-bromopropyl)phosphonate, 95% | diet

Specifications & Purity

≥95.0%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Canonical Smiles: CCOP(=O)(CCCBr)OCC
• IUPAC Name: 1-bromo-3-diethoxyphosphorylpropane
• InChIKey: PEIKTSJIUKYDPC-UHFFFAOYSA-N
• INCHI: 1S/C7H16BrO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-7H2,1-2H3
• Isomeric SMILES: CCOP(=O)(CCCBr)OCC
• WGK Germany: 3
• Molecular Weight: 259.08
• Reaxy-Rn: 1769728
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1769728&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphonic acids and derivatives
      • Subclass Phosphonic acid diesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphonic acids and derivatives
• Subclass: Phosphonic acid diesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkyl alkylphosphonates
• Alternative Parents: Phosphonic acid esters Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyl alkylphosphonate - Phosphonic acid ester - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkyl alkylphosphonates. These are compounds containing a phosphonic acid that is diesterified with alkyl groups, and the phosphorus atom is also directly attached to an alkyl group.
• 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

• Refractive Index: 1.462
• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 94-95 °C/2 mmHg
• Molecular Weight: 259.079 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 258.002 Da
• Monoisotopic Mass: 258.002 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 142.000
• 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