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66684-59-1 molecular structure
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2,3-difluoro-1-methoxy-4-nitrobenzene

ChemBase ID: 94911
Molecular Formular: C7H5F2NO3
Molecular Mass: 189.1163064
Monoisotopic Mass: 189.02374947
SMILES and InChIs

SMILES:
O(c1c(c(c(cc1)[N+](=O)[O-])F)F)C
Canonical SMILES:
COc1ccc(c(c1F)F)[N+](=O)[O-]
InChI:
InChI=1S/C7H5F2NO3/c1-13-5-3-2-4(10(11)12)6(8)7(5)9/h2-3H,1H3
InChIKey:
KDXIYOKCZFOFOR-UHFFFAOYSA-N

Cite this record

CBID:94911 http://www.chembase.cn/molecule-94911.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-difluoro-1-methoxy-4-nitrobenzene
IUPAC Traditional name
2,3-difluoro-1-methoxy-4-nitrobenzene
Synonyms
2,3-Difluoro-4-methoxynitrobenzene
2,3-Difluoro-4-nitrophenyl methyl ether
2,3-Difluoro-4-nitroanisole
CAS Number
66684-59-1
MDL Number
MFCD07995055
PubChem SID
162081565
PubChem CID
10103961

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10103961 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0409627  LogD (pH = 7.4) 2.0409627 
Log P 2.0409627  Molar Refractivity 39.2745 cm3
Polarizability 14.425578 Å3 Polar Surface Area 52.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96-99°C expand Show data source
Flash Point
>110°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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