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MFCD00671890 molecular structure
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1-(2-bromoprop-2-en-1-yl)-3-chlorobenzene

ChemBase ID: 73780
Molecular Formular: C9H8BrCl
Molecular Mass: 231.51682
Monoisotopic Mass: 229.94978994
SMILES and InChIs

SMILES:
BrC(=C)Cc1cc(ccc1)Cl
Canonical SMILES:
BrC(=C)Cc1cccc(c1)Cl
InChI:
InChI=1S/C9H8BrCl/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6H,1,5H2
InChIKey:
JAIYUYXNXPCPCT-UHFFFAOYSA-N

Cite this record

CBID:73780 http://www.chembase.cn/molecule-73780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-bromoprop-2-en-1-yl)-3-chlorobenzene
IUPAC Traditional name
1-(2-bromoprop-2-en-1-yl)-3-chlorobenzene
Synonyms
2-Bromo-3-(3-chlorophenyl)prop-1-ene
3-(2-Bromoprop-2-en-1-yl)chlorobenzene
MDL Number
MFCD00671890
PubChem SID
162038699
PubChem CID
2756897

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01889 external link Add to cart Please log in.
Data Source Data ID
PubChem 2756897 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9214249  LogD (pH = 7.4) 3.9214249 
Log P 3.9214249  Molar Refractivity 52.8383 cm3
Polarizability 20.163698 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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