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289039-42-5 molecular structure
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1-chloro-3-ethoxy-5-fluorobenzene

ChemBase ID: 100020
Molecular Formular: C8H8ClFO
Molecular Mass: 174.5999232
Monoisotopic Mass: 174.02477078
SMILES and InChIs

SMILES:
O(c1cc(cc(c1)F)Cl)CC
Canonical SMILES:
CCOc1cc(F)cc(c1)Cl
InChI:
InChI=1S/C8H8ClFO/c1-2-11-8-4-6(9)3-7(10)5-8/h3-5H,2H2,1H3
InChIKey:
NOXJNCPLTONOCB-UHFFFAOYSA-N

Cite this record

CBID:100020 http://www.chembase.cn/molecule-100020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3-ethoxy-5-fluorobenzene
IUPAC Traditional name
1-chloro-3-ethoxy-5-fluorobenzene
Synonyms
3-Chloro-5-fluorophenetole
CAS Number
289039-42-5
MDL Number
MFCD00672983
PubChem SID
162086249
PubChem CID
2773705

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 2773705 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9191291  LogD (pH = 7.4) 2.9191291 
Log P 2.9191291  Molar Refractivity 42.291 cm3
Polarizability 16.280993 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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