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MFCD09801080 molecular structure
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4-(2-chloroprop-2-en-1-yl)-1-methoxy-2-methylbenzene

ChemBase ID: 73845
Molecular Formular: C11H13ClO
Molecular Mass: 196.67332
Monoisotopic Mass: 196.06549272
SMILES and InChIs

SMILES:
O(c1c(cc(cc1)CC(=C)Cl)C)C
Canonical SMILES:
COc1ccc(cc1C)CC(=C)Cl
InChI:
InChI=1S/C11H13ClO/c1-8-6-10(7-9(2)12)4-5-11(8)13-3/h4-6H,2,7H2,1,3H3
InChIKey:
PZOINRLVXLYZFA-UHFFFAOYSA-N

Cite this record

CBID:73845 http://www.chembase.cn/molecule-73845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-chloroprop-2-en-1-yl)-1-methoxy-2-methylbenzene
IUPAC Traditional name
4-(2-chloroprop-2-en-1-yl)-1-methoxy-2-methylbenzene
Synonyms
2-Chloro-3-(4-methoxy-3-methylphenyl)prop-1-ene
4-(2-Chloroallyl)-2-methylanisole
MDL Number
MFCD09801080
PubChem SID
162038764
PubChem CID
24721759

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 24721759 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5084224  LogD (pH = 7.4) 3.5084224 
Log P 3.5084224  Molar Refractivity 56.7199 cm3
Polarizability 21.713886 Å3 Polar Surface Area 9.23 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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