1-(3-bromophenyl)cyclobutane-1-carboxylic acid - ≥97% , CAS No.926261-31-6

CAS: 926261-31-6 Cat. No.: C636145 Molecular Weight: 255.11 EC Number: 872-173-8 PubChem CID: 16769973

GRADE & PURITY ≥97%

Synonyms

AS-38959 | FT-0601959 | SCHEMBL1492825 | EN300-53714 | 1-(3-bromophenyl)cyclobutane-1-carboxylic acid | SY101813 | AB01000552-03 | BMB26131 | 1-(3-bromophenyl)cyclobutanecarboxylic acid | AB01000552-01 | Z363999174 | J-503108 | AKOS000126568 | MFCD0844322

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AS-38959 | FT-0601959 | SCHEMBL1492825 | EN300-53714 | 1-(3-bromophenyl)cyclobutane-1-carboxylic acid | SY101813 | AB01000552-03 | BMB26131 | 1-(3-bromophenyl)cyclobutanecarboxylic acid | AB01000552-01 | Z363999174 | J-503108 | AKOS000126568 | MFCD0844322

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(C1)(C2=CC(=CC=C2)Br)C(=O)O
• IUPAC Name: 1-(3-bromophenyl)cyclobutane-1-carboxylic acid
• InChIKey: VCJRGYDROYTPHN-UHFFFAOYSA-N
• INCHI: 1S/C11H11BrO2/c12-9-4-1-3-8(7-9)11(10(13)14)5-2-6-11/h1,3-4,7H,2,5-6H2,(H,13,14)
• Isomeric SMILES: C1CC(C1)(C2=CC(=CC=C2)Br)C(=O)O
• Alternate CAS: 926261-31-6
• PubChem CID: 16769973
• Molecular Weight: 255.11

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 Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl halide - Aryl bromide - Monocarboxylic acid or derivatives - Carboxylic acid - 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: 255.110 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 253.994 Da
• Monoisotopic Mass: 253.994 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 235.000
• 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