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344-39-8 molecular structure
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4-methoxy-1-nitro-2-(trifluoromethyl)benzene

ChemBase ID: 98768
Molecular Formular: C8H6F3NO3
Molecular Mass: 221.1333496
Monoisotopic Mass: 221.02997772
SMILES and InChIs

SMILES:
O(c1cc(c(cc1)[N+](=O)[O-])C(F)(F)F)C
Canonical SMILES:
COc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
InChI:
InChI=1S/C8H6F3NO3/c1-15-5-2-3-7(12(13)14)6(4-5)8(9,10)11/h2-4H,1H3
InChIKey:
RBEXRIBHQSUANC-UHFFFAOYSA-N

Cite this record

CBID:98768 http://www.chembase.cn/molecule-98768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-1-nitro-2-(trifluoromethyl)benzene
IUPAC Traditional name
4-methoxy-1-nitro-2-(trifluoromethyl)benzene
Synonyms
4-Nitro-3-(trifluoromethyl)anisole
5-Methoxy-2-nitrobenzotrifluoride 98%
CAS Number
344-39-8
PubChem SID
162085135
PubChem CID
548517

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 548517 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.633407  LogD (pH = 7.4) 2.633407 
Log P 2.633407  Molar Refractivity 45.8196 cm3
Polarizability 16.19899 Å3 Polar Surface Area 55.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
48°C expand Show data source
Flash Point
>110°C expand Show data source
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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