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7111-89-9 molecular structure
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[chloro(fluoro)methyl]benzene

ChemBase ID: 93358
Molecular Formular: C7H6ClF
Molecular Mass: 144.5739432
Monoisotopic Mass: 144.01420609
SMILES and InChIs

SMILES:
FC(c1ccccc1)Cl
Canonical SMILES:
FC(c1ccccc1)Cl
InChI:
InChI=1S/C7H6ClF/c8-7(9)6-4-2-1-3-5-6/h1-5,7H
InChIKey:
DFBOAQFUHCAEAE-UHFFFAOYSA-N

Cite this record

CBID:93358 http://www.chembase.cn/molecule-93358.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[chloro(fluoro)methyl]benzene
IUPAC Traditional name
[chloro(fluoro)methyl]benzene
Synonyms
(Chlorofluoromethyl)benzene
CAS Number
7111-89-9
MDL Number
MFCD03788489
PubChem SID
162080043
PubChem CID
2779133

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 2779133 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7957609  LogD (pH = 7.4) 2.7957609 
Log P 2.7957609  Molar Refractivity 36.0605 cm3
Polarizability 13.709691 Å3 Polar Surface Area 0.0 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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