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946126-95-0 molecular structure
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(2-fluoro-3-nitrophenyl)methanol

ChemBase ID: 67682
Molecular Formular: C7H6FNO3
Molecular Mass: 171.1258432
Monoisotopic Mass: 171.03317128
SMILES and InChIs

SMILES:
C(O)c1c(c(ccc1)[N+](=O)[O-])F
Canonical SMILES:
OCc1cccc(c1F)[N+](=O)[O-]
InChI:
InChI=1S/C7H6FNO3/c8-7-5(4-10)2-1-3-6(7)9(11)12/h1-3,10H,4H2
InChIKey:
OWEPNYHVJVFJRO-UHFFFAOYSA-N

Cite this record

CBID:67682 http://www.chembase.cn/molecule-67682.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-fluoro-3-nitrophenyl)methanol
IUPAC Traditional name
(2-fluoro-3-nitrophenyl)methanol
Synonyms
(2-Fluoro-3-nitrophenyl)methanol
CAS Number
946126-95-0
MDL Number
MFCD09835208
PubChem SID
162033417
PubChem CID
29919768

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 29919768 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 14.142775  H Acceptors
H Donor LogD (pH = 5.5) 1.2885822 
LogD (pH = 7.4) 1.2885821  Log P 1.2885822 
Molar Refractivity 39.4108 cm3 Polarizability 14.494515 Å3
Polar Surface Area 63.37 Å2

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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