Tert-butyl 2-(4-bromophenyl)acetate - ≥98% , CAS No.33155-58-7

CAS: 33155-58-7 Cat. No.: T294525 Molecular Weight: 271.15 EC Number: 877-668-2 PubChem CID: 14775457

GRADE & PURITY ≥98%

Synonyms

Benzeneacetic acid, 4-bromo-, 1,1-dimethylethyl ester | EN300-1692827 | AMY32251 | MFCD11975535 | Benzeneacetic acid,4-bromo-,1,1-dimethylethyl ester; | Tert-Butyl 2-(4-Bromophenyl)acetat | TERT-BUTYL 2-(4-BROMOPHENYL)ACETATE | FT-0703599 | A875408 | tert

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

Benzeneacetic acid, 4-bromo-, 1, 1-dimethylethyl ester | EN300-1692827 | AMY32251 | MFCD11975535 | Benzeneacetic acid, 4-bromo-, 1, 1-dimethylethyl ester; | Tert-Butyl 2-(4-Bromophenyl)acetat | TERT-BUTYL 2-(4-BROMOPHENYL)ACETATE | FT-0703599 | A875408 | tert

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)CC1=CC=C(C=C1)Br
• IUPAC Name: tert-butyl 2-(4-bromophenyl)acetate
• InChIKey: ZMSZCAZHKBNPDV-UHFFFAOYSA-N
• INCHI: 1S/C12H15BrO2/c1-12(2,3)15-11(14)8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)CC1=CC=C(C=C1)Br
• PubChem CID: 14775457
• Molecular Weight: 271.15

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: Aryl bromides Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl halide - Aryl bromide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic 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: 271.150 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 270.026 Da
• Monoisotopic Mass: 270.026 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 212.000
• 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