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53631-13-3 molecular structure
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2-bromo-1-(3,5-dichlorophenyl)ethan-1-one

ChemBase ID: 292032
Molecular Formular: C8H5BrCl2O
Molecular Mass: 267.9347
Monoisotopic Mass: 265.89008214
SMILES and InChIs

SMILES:
Clc1cc(cc(Cl)c1)C(=O)CBr
Canonical SMILES:
BrCC(=O)c1cc(Cl)cc(c1)Cl
InChI:
InChI=1S/C8H5BrCl2O/c9-4-8(12)5-1-6(10)3-7(11)2-5/h1-3H,4H2
InChIKey:
NVDAJLDRUMPXDY-UHFFFAOYSA-N

Cite this record

CBID:292032 http://www.chembase.cn/molecule-292032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(3,5-dichlorophenyl)ethan-1-one
IUPAC Traditional name
2-bromo-1-(3,5-dichlorophenyl)ethanone
Synonyms
2-Bromo-1-(3,5-dichlorophenyl)ethanone
CAS Number
53631-13-3
MDL Number
MFCD03425180
PubChem SID
180677563
PubChem CID
12622490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239002 Please log in.
Data Source Data ID
PubChem 12622490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.205226  H Acceptors
H Donor LogD (pH = 5.5) 3.4618218 
LogD (pH = 7.4) 3.4618218  Log P 3.4618218 
Molar Refractivity 53.8071 cm3 Polarizability 20.737968 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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