3-Bromopropionaldehyde Dimethyl Acetal - ≥96% , CAS No.36255-44-4

CAS: 36255-44-4 Cat. No.: B153148 Molecular Weight: 183.05 Beilstein Registry Number: 1(3)2694 EC Number: 252-936-6

GRADE & PURITY ≥96%

Synonyms

MFCD00013245 | AMY19911 | SCHEMBL713320 | 3-Bromopropionaldehyde dimethyl acetal, technical grade, 90% | 3-bromo-propionaldehyd-dimethylacetal | FT-0639309 | 1,1-Dimethoxy-3-bromopropane | OD9JKH5WOJ | 3-Bromo-1, 1dimethoxy-propane | 3-bromopropanal dimet

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Application

3-Bromopropionaldehyde dimethyl acetal was used in the synthesis of spiro cyclobutanones.

Specifications

Synonyms

MFCD00013245 | AMY19911 | SCHEMBL713320 | 3-Bromopropionaldehyde dimethyl acetal, technical grade, 90% | 3-bromo-propionaldehyd-dimethylacetal | FT-0639309 | 1, 1-Dimethoxy-3-bromopropane | OD9JKH5WOJ | 3-Bromo-1, 1dimethoxy-propane | 3-bromopropanal dimet

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: COC(CCBr)OC
• IUPAC Name: 3-bromo-1,1-dimethoxypropane
• InChIKey: ODZZAIFAQLODKN-UHFFFAOYSA-N
• INCHI: 1S/C5H11BrO2/c1-7-5(8-2)3-4-6/h5H,3-4H2,1-2H3
• Isomeric SMILES: COC(CCBr)OC
• Molecular Weight: 183.05
• Beilstein: 1(3)2694
• Reaxy-Rn: 1697640
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1697640&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetals
• Alternative Parents: Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acetal - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
• 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: Not miscible or difficult to mix with water.
• Sensitivity: Moisture & heat sensitive
• Refractive Index: 1.45
• Flash Point(°F): 46°C(lit.)
• Flash Point(°C): 46°C(lit.)
• Boil Point(°C): 60°C/17mmHg(lit.)
• Molecular Weight: 183.040 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 181.994 Da
• Monoisotopic Mass: 181.994 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 45.700
• 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