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85301-66-2 molecular structure
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1-(dichloromethyl)-3-(trifluoromethyl)benzene

ChemBase ID: 94131
Molecular Formular: C8H5Cl2F3
Molecular Mass: 229.0265096
Monoisotopic Mass: 227.97204018
SMILES and InChIs

SMILES:
ClC(c1cc(ccc1)C(F)(F)F)Cl
Canonical SMILES:
ClC(c1cccc(c1)C(F)(F)F)Cl
InChI:
InChI=1S/C8H5Cl2F3/c9-7(10)5-2-1-3-6(4-5)8(11,12)13/h1-4,7H
InChIKey:
YHSJPSUQWJNGQJ-UHFFFAOYSA-N

Cite this record

CBID:94131 http://www.chembase.cn/molecule-94131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(dichloromethyl)-3-(trifluoromethyl)benzene
IUPAC Traditional name
1-(dichloromethyl)-3-(trifluoromethyl)benzene
Synonyms
3-(Dichloromethyl)benzotrifluoride
3-(Trifluoromethyl)benzal chloride 97%
CAS Number
85301-66-2
MDL Number
MFCD00077614
PubChem SID
162080786
PubChem CID
2777375

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 2777375 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1070366  LogD (pH = 7.4) 4.1070366 
Log P 4.1070366  Molar Refractivity 46.9527 cm3
Polarizability 17.188236 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
92°C/15mm expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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