2-(3-Bromophenyl)-2-methyl-1,3-dioxolane - ≥98% , CAS No.39172-32-2

CAS: 39172-32-2 Cat. No.: B1060894 Formula: C₁₀H₁₁BrO₂ Molecular Weight: 243.1 PubChem CID: 10999218

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

Canonical Smiles

CC1(OCCO1)C2=CC(=CC=C2)Br

IUPAC Name

2-(3-bromophenyl)-2-methyl-1,3-dioxolane

InChIKey

BMECYBCLXRLALS-UHFFFAOYSA-N

INCHI

1S/C10H11BrO2/c1-10(12-5-6-13-10)8-3-2-4-9(11)7-8/h2-4,7H,5-6H2,1H3

Isomeric SMILES

CC1(OCCO1)C2=CC(=CC=C2)Br

PubChem CID

10999218

Molecular Weight

243.1

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: Bromobenzenes
• Alternative Parents: Ketals Aryl bromides 1,3-dioxolanes Oxacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Ketal - Bromobenzene - Aryl halide - Aryl bromide - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to 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: 243.100 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 241.994 Da
• Monoisotopic Mass: 241.994 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 178.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 39172-32-2, the molecular formula is C10H11BrO2, and the molecular weight is 243.1 g/mol. InChIKey BMECYBCLXRLALS-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.