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84478-75-1 molecular structure
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2-chloro-4-fluoro-5-nitrophenol

ChemBase ID: 40032
Molecular Formular: C6H3ClFNO3
Molecular Mass: 191.5443232
Monoisotopic Mass: 190.97854886
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)O)Cl)F)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(O)c(cc1F)Cl
InChI:
InChI=1S/C6H3ClFNO3/c7-3-1-4(8)5(9(11)12)2-6(3)10/h1-2,10H
InChIKey:
NAWVMCKMQMJQMF-UHFFFAOYSA-N

Cite this record

CBID:40032 http://www.chembase.cn/molecule-40032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-fluoro-5-nitrophenol
IUPAC Traditional name
2-chloro-4-fluoro-5-nitrophenol
Synonyms
2-Chloro-4-fluoro-5-nitrophenol
2-chloro-4-fluoro-5-nitrobenzenol
CAS Number
84478-75-1
MDL Number
MFCD02670258
PubChem SID
162044795
PubChem CID
158655

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3329296  H Acceptors
H Donor LogD (pH = 5.5) 2.2974212 
LogD (pH = 7.4) 1.2946872  Log P 2.3564112 
Molar Refractivity 39.3806 cm3 Polarizability 14.710783 Å3
Polar Surface Area 63.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
105 - 108 °C expand Show data source
105-108°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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