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716-25-6 molecular structure
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4-methyl-1,2-bis(trifluoromethyl)benzene

ChemBase ID: 98034
Molecular Formular: C9H6F6
Molecular Mass: 228.1343592
Monoisotopic Mass: 228.03736951
SMILES and InChIs

SMILES:
FC(c1c(cc(cc1)C)C(F)(F)F)(F)F
Canonical SMILES:
Cc1ccc(c(c1)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C9H6F6/c1-5-2-3-6(8(10,11)12)7(4-5)9(13,14)15/h2-4H,1H3
InChIKey:
ZLZIWTFMKQRYNZ-UHFFFAOYSA-N

Cite this record

CBID:98034 http://www.chembase.cn/molecule-98034.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-1,2-bis(trifluoromethyl)benzene
IUPAC Traditional name
4-methyl-1,2-bis(trifluoromethyl)benzene
Synonyms
1,2-Bis(trifluoromethyl)-4-methylbenzene
3,4-Bis(trifluoromethyl)toluene
CAS Number
716-25-6
MDL Number
MFCD14525508
PubChem SID
162084501
PubChem CID
20334306

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 20334306 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2423644  LogD (pH = 7.4) 4.2423644 
Log P 4.2423644  Molar Refractivity 43.0466 cm3
Polarizability 14.853419 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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