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402-54-0 molecular structure
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4-nitro-2-(trifluoromethyl)phenol

ChemBase ID: 45078
Molecular Formular: C7H4F3NO3
Molecular Mass: 207.1067696
Monoisotopic Mass: 207.01432765
SMILES and InChIs

SMILES:
c1(C(F)(F)F)cc([N+](=O)[O-])ccc1O
Canonical SMILES:
[O-][N+](=O)c1ccc(c(c1)C(F)(F)F)O
InChI:
InChI=1S/C7H4F3NO3/c8-7(9,10)5-3-4(11(13)14)1-2-6(5)12/h1-3,12H
InChIKey:
GWGZFNRFNIXCGH-UHFFFAOYSA-N

Cite this record

CBID:45078 http://www.chembase.cn/molecule-45078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitro-2-(trifluoromethyl)phenol
IUPAC Traditional name
4-nitro-2-(trifluoromethyl)phenol
Synonyms
4-Nitro-2-(trifluoromethyl)phenol
4-nitro-2-(trifluoromethyl)benzenol
CAS Number
402-54-0
1548-61-4
MDL Number
MFCD11100972
PubChem SID
162049841
PubChem CID
3014014

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.9396877  H Acceptors
H Donor LogD (pH = 5.5) 2.35429 
LogD (pH = 7.4) 1.1103364  Log P 2.487513 
Molar Refractivity 40.3331 cm3 Polarizability 14.379201 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 - 107 °C expand Show data source
105-107°C expand Show data source
62 - 64°C expand Show data source
Hydrophobicity(logP)
2.839 expand Show data source
Storage Warning
IRRITANT 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
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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