Home > Compound List > Compound details
40396-53-0 molecular structure
click picture or here to close

1-(3-bromophenyl)-2-phenylethan-1-one

ChemBase ID: 797842
Molecular Formular: C14H11BrO
Molecular Mass: 275.14054
Monoisotopic Mass: 273.99932697
SMILES and InChIs

SMILES:
C(=O)(Cc1ccccc1)c1cc(ccc1)Br
Canonical SMILES:
Brc1cccc(c1)C(=O)Cc1ccccc1
InChI:
InChI=1S/C14H11BrO/c15-13-8-4-7-12(10-13)14(16)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKey:
YTGJKIFAZROQBQ-UHFFFAOYSA-N

Cite this record

CBID:797842 http://www.chembase.cn/molecule-797842.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromophenyl)-2-phenylethan-1-one
IUPAC Traditional name
1-(3-bromophenyl)-2-phenylethanone
Synonyms
1-(3-Bromo-phenyl)-2-phenyl-ethanone
CAS Number
40396-53-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9867 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9867 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.114062  H Acceptors
H Donor LogD (pH = 5.5) 4.133986 
LogD (pH = 7.4) 4.133986  Log P 4.133986 
Molar Refractivity 68.8055 cm3 Polarizability 26.341583 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle