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3840-17-3 molecular structure
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1-chloro-3-(prop-2-en-1-yl)benzene

ChemBase ID: 73772
Molecular Formular: C9H9Cl
Molecular Mass: 152.62076
Monoisotopic Mass: 152.03927797
SMILES and InChIs

SMILES:
Clc1cccc(c1)CC=C
Canonical SMILES:
C=CCc1cccc(c1)Cl
InChI:
InChI=1S/C9H9Cl/c1-2-4-8-5-3-6-9(10)7-8/h2-3,5-7H,1,4H2
InChIKey:
UYLHDGQKBPNWQI-UHFFFAOYSA-N

Cite this record

CBID:73772 http://www.chembase.cn/molecule-73772.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3-(prop-2-en-1-yl)benzene
IUPAC Traditional name
1-chloro-3-(prop-2-en-1-yl)benzene
Synonyms
3-(3-Chlorophenyl)prop-1-ene
1-Chloro-3-(prop-2-en-1-yl)benzene
1-Allyl-3-chlorobenzene
3-Allylchlorobenzene
CAS Number
3840-17-3
MDL Number
MFCD01319545
PubChem SID
162038691
PubChem CID
2757844

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2757844 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 17.480673 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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