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41818-96-6 molecular structure
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1,3-dimethyl-2-(trifluoromethyl)benzene

ChemBase ID: 66064
Molecular Formular: C9H9F3
Molecular Mass: 174.1629696
Monoisotopic Mass: 174.06563495
SMILES and InChIs

SMILES:
c1(c(c(ccc1)C)C(F)(F)F)C
Canonical SMILES:
Cc1cccc(c1C(F)(F)F)C
InChI:
InChI=1S/C9H9F3/c1-6-4-3-5-7(2)8(6)9(10,11)12/h3-5H,1-2H3
InChIKey:
BGURHJHQZVSCHL-UHFFFAOYSA-N

Cite this record

CBID:66064 http://www.chembase.cn/molecule-66064.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl-2-(trifluoromethyl)benzene
IUPAC Traditional name
1,3-dimethyl-2-(trifluoromethyl)benzene
Synonyms
1,3-Dimethyl-2-(trifluoromethyl)benzene
CAS Number
41818-96-6
MDL Number
MFCD14525527
PubChem SID
162031803
PubChem CID
20148825

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 20148825 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.877937  LogD (pH = 7.4) 3.877937 
Log P 3.877937  Molar Refractivity 42.1141 cm3
Polarizability 14.938618 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
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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