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52944-34-0 molecular structure
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1-chloro-4-propylbenzene

ChemBase ID: 9711
Molecular Formular: C9H11Cl
Molecular Mass: 154.63664
Monoisotopic Mass: 154.05492803
SMILES and InChIs

SMILES:
c1c(ccc(c1)CCC)Cl
Canonical SMILES:
CCCc1ccc(cc1)Cl
InChI:
InChI=1S/C9H11Cl/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3H2,1H3
InChIKey:
QXQAPNSHUJORMC-UHFFFAOYSA-N

Cite this record

CBID:9711 http://www.chembase.cn/molecule-9711.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-propylbenzene
IUPAC Traditional name
1-chloro-4-propylbenzene
Synonyms
4-Chloropropylbenzene
CAS Number
52944-34-0
MDL Number
MFCD00270099
PubChem SID
160973018
PubChem CID
521435

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
006150 external link Add to cart Please log in.
Data Source Data ID
PubChem 521435 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.979849  LogD (pH = 7.4) 3.979849 
Log P 3.979849  Molar Refractivity 45.106 cm3
Polarizability 17.637259 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
111°C/5mm expand Show data source
Density
1.01 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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