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1280786-94-8 molecular structure
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(3-bromo-4-chlorophenyl)(cyclopropyl)methanone

ChemBase ID: 291297
Molecular Formular: C10H8BrClO
Molecular Mass: 259.52692
Monoisotopic Mass: 257.94470456
SMILES and InChIs

SMILES:
O=C(c1ccc(Cl)c(Br)c1)C1CC1
Canonical SMILES:
O=C(c1ccc(c(c1)Br)Cl)C1CC1
InChI:
InChI=1S/C10H8BrClO/c11-8-5-7(3-4-9(8)12)10(13)6-1-2-6/h3-6H,1-2H2
InChIKey:
KYWLRCNRAPNWNL-UHFFFAOYSA-N

Cite this record

CBID:291297 http://www.chembase.cn/molecule-291297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-bromo-4-chlorophenyl)(cyclopropyl)methanone
IUPAC Traditional name
(3-bromo-4-chlorophenyl)(cyclopropyl)methanone
Synonyms
(3-Bromo-4-chlorophenyl)(cyclopropyl)methanone
CAS Number
1280786-94-8
MDL Number
MFCD18434450
PubChem SID
180676828
PubChem CID
53217080

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231003 Please log in.
Data Source Data ID
PubChem 53217080 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.722971  H Acceptors
H Donor LogD (pH = 5.5) 3.683487 
LogD (pH = 7.4) 3.683487  Log P 3.683487 
Molar Refractivity 56.2876 cm3 Polarizability 21.770699 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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