Benzyl bromoacetate - ≥96% , CAS No.5437-45-6

CAS: 5437-45-6 Cat. No.: B104541 Molecular Weight: 229.07 Beilstein Registry Number: 973658 EC Number: 226-611-4

GRADE & PURITY ≥96%

Synonyms

A830137 | benzyl-2-bromacetate | Q27263791 | FT-0622768 | NSC16114 | NSC-16114 | phenylmethyl 2-bromoacetate | SCHEMBL112615 | JHVLLYQQQYIWKX-UHFFFAOYSA- | NSC 16114 | Bromoacetic acid benzyl ester | bromo-acetic acid benzyl ester | MFCD00000190 | STR0495

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

A830137 | benzyl-2-bromacetate | Q27263791 | FT-0622768 | NSC16114 | NSC-16114 | phenylmethyl 2-bromoacetate | SCHEMBL112615 | JHVLLYQQQYIWKX-UHFFFAOYSA- | NSC 16114 | Bromoacetic acid benzyl ester | bromo-acetic acid benzyl ester | MFCD00000190 | STR0495

Specifications & Purity

≥96%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488183590
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183590
• Canonical Smiles: C1=CC=C(C=C1)COC(=O)CBr
• IUPAC Name: benzyl 2-bromoacetate
• InChIKey: JHVLLYQQQYIWKX-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)CBr
• WGK Germany: 3
• RTECS: AF5957215
• Molecular Weight: 229.07
• Beilstein: 973658
• Reaxy-Rn: 973658
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=973658&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Alpha-halocarboxylic acid derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl bromide - Organohalogen compound - Organobromide - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

• Solubility: Insoluble in water
• Sensitivity: Light sensitive.
• Refractive Index: 1.543-1.545
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 166-170°C
• Molecular Weight: 229.070 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 227.979 Da
• Monoisotopic Mass: 227.979 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 141.000
• 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

References

1. Yan Zhang, Jinhong Li, Zhengzhen Du, Meidong Lang.  (2013)  Synthesis and pH-responsive assembly of methoxy poly(ethylene glycol)-b-poly(ε-caprolactone) with pendant carboxyl groups.  JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY,  52  (2): (188-199).  [PMID:] [10.1002/pola.26987]