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877-37-2 molecular structure
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2-bromo-1-(4-chlorophenyl)propan-1-one

ChemBase ID: 230954
Molecular Formular: C9H8BrClO
Molecular Mass: 247.51622
Monoisotopic Mass: 245.94470456
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)Cl)C(Br)C
Canonical SMILES:
CC(C(=O)c1ccc(cc1)Cl)Br
InChI:
InChI=1S/C9H8BrClO/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3
InChIKey:
SAKMPXRILWVZEG-UHFFFAOYSA-N

Cite this record

CBID:230954 http://www.chembase.cn/molecule-230954.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(4-chlorophenyl)propan-1-one
IUPAC Traditional name
2-bromo-1-(4-chlorophenyl)propan-1-one
Synonyms
2-Bromo-1-(4-chloro-phenyl)-propan-1-one
CAS Number
877-37-2
MDL Number
MFCD00018687
PubChem SID
164286864
PubChem CID
3788219

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-04458 external link Add to cart Please log in.
Data Source Data ID
PubChem 3788219 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.884658  H Acceptors
H Donor LogD (pH = 5.5) 3.4265413 
LogD (pH = 7.4) 3.4265413  Log P 3.4265413 
Molar Refractivity 53.4962 cm3 Polarizability 20.555925 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
68 - 70°C expand Show data source
Hydrophobicity(logP)
3.152 expand Show data source
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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