Home > Compound List > Compound details
86293-48-3 molecular structure
click picture or here to close

1-(4-bromophenyl)-3-(2-chlorophenyl)prop-2-en-1-one

ChemBase ID: 89288
Molecular Formular: C15H10BrClO
Molecular Mass: 321.5963
Monoisotopic Mass: 319.96035462
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)Br)/C=C/c1c(cccc1)Cl
Canonical SMILES:
Brc1ccc(cc1)C(=O)/C=C/c1ccccc1Cl
InChI:
InChI=1S/C15H10BrClO/c16-13-8-5-12(6-9-13)15(18)10-7-11-3-1-2-4-14(11)17/h1-10H
InChIKey:
BEAOMTXVYPADSY-UHFFFAOYSA-N

Cite this record

CBID:89288 http://www.chembase.cn/molecule-89288.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromophenyl)-3-(2-chlorophenyl)prop-2-en-1-one
IUPAC Traditional name
1-(4-bromophenyl)-3-(2-chlorophenyl)prop-2-en-1-one
Synonyms
4'-Bromo-2-chlorochalcone
CAS Number
86293-48-3
MDL Number
MFCD00136314
PubChem SID
162076169
PubChem CID
6103390

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR4801 external link Add to cart Please log in.
Data Source Data ID
PubChem 6103390 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.313833  H Acceptors
H Donor LogD (pH = 5.5) 5.2631226 
LogD (pH = 7.4) 5.2631226  Log P 5.2631226 
Molar Refractivity 79.3046 cm3 Polarizability 29.91858 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

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