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2375-97-5 molecular structure
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2-chloro-5-nitro-1,3-bis(trifluoromethyl)benzene

ChemBase ID: 94724
Molecular Formular: C8H2ClF6NO2
Molecular Mass: 293.5503992
Monoisotopic Mass: 292.96782531
SMILES and InChIs

SMILES:
Clc1c(cc(cc1C(F)(F)F)[N+](=O)[O-])C(F)(F)F
Canonical SMILES:
[O-][N+](=O)c1cc(c(c(c1)C(F)(F)F)Cl)C(F)(F)F
InChI:
InChI=1S/C8H2ClF6NO2/c9-6-4(7(10,11)12)1-3(16(17)18)2-5(6)8(13,14)15/h1-2H
InChIKey:
SJPRFYFOKULKRF-UHFFFAOYSA-N

Cite this record

CBID:94724 http://www.chembase.cn/molecule-94724.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-nitro-1,3-bis(trifluoromethyl)benzene
IUPAC Traditional name
2-chloro-5-nitro-1,3-bis(trifluoromethyl)benzene
Synonyms
3,5-Bis(trifluoromethyl)-4-chloronitrobenzene 98%
CAS Number
2375-97-5
MDL Number
MFCD04972678
PubChem SID
162081378
PubChem CID
11300854

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 11300854 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2729716  LogD (pH = 7.4) 4.2729716 
Log P 4.2729716  Molar Refractivity 50.1349 cm3
Polarizability 17.469244 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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