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MFCD01319547 molecular structure
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1-chloro-4-(prop-2-en-1-yl)benzene

ChemBase ID: 73786
Molecular Formular: C9H9Cl
Molecular Mass: 152.62076
Monoisotopic Mass: 152.03927797
SMILES and InChIs

SMILES:
Clc1ccc(cc1)CC=C
Canonical SMILES:
C=CCc1ccc(cc1)Cl
InChI:
InChI=1S/C9H9Cl/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7H,1,3H2
InChIKey:
VGUNPRNQXXTCCL-UHFFFAOYSA-N

Cite this record

CBID:73786 http://www.chembase.cn/molecule-73786.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-(prop-2-en-1-yl)benzene
IUPAC Traditional name
1-chloro-4-(prop-2-en-1-yl)benzene
Synonyms
1-Chloro-4-(prop-2-en-1-yl)benzene
3-(4-Chlorophenyl)prop-1-ene
1-Allyl-4-chlorobenzene
MDL Number
MFCD01319547
PubChem SID
162038705
PubChem CID
11019064

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01894 external link Add to cart Please log in.
Data Source Data ID
PubChem 11019064 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6758611  LogD (pH = 7.4) 3.6758611 
Log P 3.6758611  Molar Refractivity 45.1501 cm3
Polarizability 17.480204 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
199-201°C expand Show data source
Density
1.055 expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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