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328-72-3 molecular structure
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1-chloro-3,5-bis(trifluoromethyl)benzene

ChemBase ID: 94161
Molecular Formular: C8H3ClF6
Molecular Mass: 248.5528392
Monoisotopic Mass: 247.9827471
SMILES and InChIs

SMILES:
Clc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Canonical SMILES:
Clc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C8H3ClF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H
InChIKey:
OXMBWPJFVUPOFO-UHFFFAOYSA-N

Cite this record

CBID:94161 http://www.chembase.cn/molecule-94161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3,5-bis(trifluoromethyl)benzene
IUPAC Traditional name
1-chloro-3,5-bis(trifluoromethyl)benzene
Synonyms
3,5-Bis(trifluoromethyl)chlorobenzene 97%
CAS Number
328-72-3
MDL Number
MFCD01861848
PubChem SID
162080816
PubChem CID
2769405

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2769405 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3329873  LogD (pH = 7.4) 4.3329873 
Log P 4.3329873  Molar Refractivity 42.8102 cm3
Polarizability 15.21111 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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INTERNET

INTERNET

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