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81932-03-8 molecular structure
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1-chloro-4-(difluoromethoxy)benzene

ChemBase ID: 22347
Molecular Formular: C7H5ClF2O
Molecular Mass: 178.5638064
Monoisotopic Mass: 177.9996989
SMILES and InChIs

SMILES:
c1(ccc(cc1)OC(F)F)Cl
Canonical SMILES:
FC(Oc1ccc(cc1)Cl)F
InChI:
InChI=1S/C7H5ClF2O/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4,7H
InChIKey:
SYJQEQBXNOPBAT-UHFFFAOYSA-N

Cite this record

CBID:22347 http://www.chembase.cn/molecule-22347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-(difluoromethoxy)benzene
IUPAC Traditional name
1-chloro-4-(difluoromethoxy)benzene
Synonyms
4-(Difluoromethoxy)chlorobenzene
CAS Number
81932-03-8
MDL Number
MFCD09879256
PubChem SID
160985654
PubChem CID
10997613

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 10997613 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3463774  LogD (pH = 7.4) 3.3463774 
Log P 3.3463774  Molar Refractivity 37.3349 cm3
Polarizability 14.342823 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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