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115571-68-1 molecular structure
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2,3-dichloro-4-methyl-1-nitro-5-(trifluoromethyl)benzene

ChemBase ID: 94269
Molecular Formular: C8H4Cl2F3NO2
Molecular Mass: 274.0240696
Monoisotopic Mass: 272.95711839
SMILES and InChIs

SMILES:
FC(c1c(c(c(c(c1)[N+](=O)[O-])Cl)Cl)C)(F)F
Canonical SMILES:
[O-][N+](=O)c1cc(c(c(c1Cl)Cl)C)C(F)(F)F
InChI:
InChI=1S/C8H4Cl2F3NO2/c1-3-4(8(11,12)13)2-5(14(15)16)7(10)6(3)9/h2H,1H3
InChIKey:
CDAGFTHJEWDKIZ-UHFFFAOYSA-N

Cite this record

CBID:94269 http://www.chembase.cn/molecule-94269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dichloro-4-methyl-1-nitro-5-(trifluoromethyl)benzene
IUPAC Traditional name
2,3-dichloro-4-methyl-1-nitro-5-(trifluoromethyl)benzene
Synonyms
2,3-Dichloro-6-(trifluoromethyl)-4-nitrotoluene
3,4-Dichloro-2-methyl-5-nitrobenzotrifluoride
CAS Number
115571-68-1
MDL Number
MFCD06658276
PubChem SID
162080924
PubChem CID
24820155

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 24820155 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5125895  LogD (pH = 7.4) 4.5125895 
Log P 4.5125895  Molar Refractivity 54.0072 cm3
Polarizability 19.426392 Å3 Polar Surface Area 45.82 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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