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13947-94-9 molecular structure
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1-(chlorodifluoromethyl)-4-(trifluoromethyl)benzene

ChemBase ID: 11872
Molecular Formular: C8H4ClF5
Molecular Mass: 230.562376
Monoisotopic Mass: 229.99216891
SMILES and InChIs

SMILES:
C(c1ccc(cc1)C(F)(F)Cl)(F)(F)F
Canonical SMILES:
FC(c1ccc(cc1)C(Cl)(F)F)(F)F
InChI:
InChI=1S/C8H4ClF5/c9-7(10,11)5-1-3-6(4-2-5)8(12,13)14/h1-4H
InChIKey:
YDRVRFILFNVROV-UHFFFAOYSA-N

Cite this record

CBID:11872 http://www.chembase.cn/molecule-11872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(chlorodifluoromethyl)-4-(trifluoromethyl)benzene
IUPAC Traditional name
1-(chlorodifluoromethyl)-4-(trifluoromethyl)benzene
Synonyms
1-[Chloro(difluoro)methyl]-4-(trifluoromethyl)benzene
4-[Chloro(difluoro)methyl]benzotrifluoride
4-(Chlorodifluoromethyl)benzotrifluoride
CAS Number
13947-94-9
MDL Number
MFCD03094520
PubChem SID
160975179
PubChem CID
606889

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 606889 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9356294  LogD (pH = 7.4) 3.9356294 
Log P 3.9356294  Molar Refractivity 42.8402 cm3
Polarizability 15.163261 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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