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702-72-2 molecular structure
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1-(dichloromethyl)-2-(trifluoromethyl)benzene

ChemBase ID: 94130
Molecular Formular: C8H5Cl2F3
Molecular Mass: 229.0265096
Monoisotopic Mass: 227.97204018
SMILES and InChIs

SMILES:
FC(c1c(cccc1)C(Cl)Cl)(F)F
Canonical SMILES:
ClC(c1ccccc1C(F)(F)F)Cl
InChI:
InChI=1S/C8H5Cl2F3/c9-7(10)5-3-1-2-4-6(5)8(11,12)13/h1-4,7H
InChIKey:
JIJFXGFHPXLJME-UHFFFAOYSA-N

Cite this record

CBID:94130 http://www.chembase.cn/molecule-94130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(dichloromethyl)-2-(trifluoromethyl)benzene
IUPAC Traditional name
1-(dichloromethyl)-2-(trifluoromethyl)benzene
Synonyms
2-(Dichloromethyl)benzotrifluoride
2-(Trifluoromethyl)benzal chloride 97%
CAS Number
702-72-2
MDL Number
MFCD00077613
PubChem SID
162080785
PubChem CID
606399

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 606399 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 17.18825 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
-34.4°C expand Show data source
Boiling Point
71°C/11mm expand Show data source
Density
1.4 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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