α-Bromo-γ-butyrolactone - ≥97% , CAS No.5061-21-2

CAS: 5061-21-2 Cat. No.: B107924 Molecular Weight: 164.99 Beilstein Registry Number: 107800 EC Number: 225-764-4

GRADE & PURITY ≥97%

Synonyms

3-bromo-dihydro-furan-2-one | 3-bromo-dihydrofuran-2-one | 3-bromodihydrofuran-2-one | 3-bromotetrahydrofuran-2-one | AKOS000119556 | MFCD00005387 | EINECS 225-764-4 | F0001-1320 | bromobutyrolactone | AKOS040764361 | alpha-Bromobutyrolactone | 3-bromooxo

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

3-bromo-dihydro-furan-2-one | 3-bromo-dihydrofuran-2-one | 3-bromodihydrofuran-2-one | 3-bromotetrahydrofuran-2-one | AKOS000119556 | MFCD00005387 | EINECS 225-764-4 | F0001-1320 | bromobutyrolactone | AKOS040764361 | alpha-Bromobutyrolactone | 3-bromooxo

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504756270
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756270
• Canonical Smiles: C1COC(=O)C1Br
• IUPAC Name: 3-bromooxolan-2-one
• InChIKey: LFJJGHGXHXXDFT-UHFFFAOYSA-N
• INCHI: 1S/C4H5BrO2/c5-3-1-2-7-4(3)6/h3H,1-2H2
• Isomeric SMILES: C1COC(=O)C1Br
• WGK Germany: 3
• Molecular Weight: 164.99
• Beilstein: 107800
• Reaxy-Rn: 107800
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107800&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactones
• Subclass: Gamma butyrolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma butyrolactones
• Alternative Parents: Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Organobromide - Organohalogen compound - Alkyl bromide - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Alkyl halide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
• 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: Light &Moisture sensitive.
• Refractive Index: 1.5
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 140°C/20mmHg
• Molecular Weight: 164.990 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 163.947 Da
• Monoisotopic Mass: 163.947 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 91.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1