3-Bromobenzophenone - ≥98% , CAS No.1016-77-9

CAS: 1016-77-9 Cat. No.: B472718 Formula: C₁₃H₉BrO Molecular Weight: 261.11 EC Number: 213-808-5

GRADE & PURITY ≥98%

Synonyms

Phenyl(3-bromophenyl) ketone|3-Bromobenzophenone|(3-bromophenyl)(phenyl)methanone|Methanone, (3-bromophenyl)phenyl-|(3-bromophenyl)phenylmethanone|(3-Bromo-phenyl)-phenyl-methanone|(3-bromophenyl)-phenylmethanone|(3-bromophenyl)-phenyl-methanone|m-bromobenzophenone

Storage

Room temperature

Specifications

Synonyms

Phenyl(3-bromophenyl) ketone | 3-Bromobenzophenone | (3-bromophenyl)(phenyl)methanone | Methanone, (3-bromophenyl)phenyl- | (3-bromophenyl)phenylmethanone | (3-Bromo-phenyl)-phenyl-methanone | (3-bromophenyl)-phenylmethanone | (3-bromophenyl)-phenyl-methanone | m-bromobenzophenone

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

Pubchem Sid

488184552

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184552

Canonical Smiles

C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)Br

IUPAC Name

(3-bromophenyl)-phenylmethanone

InChIKey

XNUMUNIJQMSNNN-UHFFFAOYSA-N

INCHI

1S/C13H9BrO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H

Isomeric SMILES

C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)Br

WGK Germany

3

Molecular Weight

261.11

Reaxy-Rn

2047053

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2047053&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Benzoyl derivatives Bromobenzenes Aryl bromides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoyl - Aryl ketone - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Ketone - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

• Melt Point(°C): 74-78℃
• Molecular Weight: 261.110 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 259.984 Da
• Monoisotopic Mass: 259.984 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 221.000
• 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 1016-77-9, the molecular formula is C13H9BrO, and the molecular weight is 261.11 g/mol. InChIKey XNUMUNIJQMSNNN-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.