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2493-04-1 molecular structure
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(5-nitrofuran-2-yl)methanol

ChemBase ID: 150280
Molecular Formular: C5H5NO4
Molecular Mass: 143.0975
Monoisotopic Mass: 143.02185765
SMILES and InChIs

SMILES:
c1cc(oc1CO)[N+](=O)[O-]
Canonical SMILES:
OCc1ccc(o1)[N+](=O)[O-]
InChI:
InChI=1S/C5H5NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2
InChIKey:
NDSTUUPEXNCUNW-UHFFFAOYSA-N

Cite this record

CBID:150280 http://www.chembase.cn/molecule-150280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-nitrofuran-2-yl)methanol
IUPAC Traditional name
(5-nitrofuran-2-yl)methanol
Synonyms
5-Nitrofurfuryl alcohol
5-硝基糠醇
CAS Number
2493-04-1
MDL Number
MFCD00272267
PubChem SID
162244441
24867160
PubChem CID
17230

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
433977 external link Add to cart Please log in.
Data Source Data ID
PubChem 17230 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.49843  H Acceptors
H Donor LogD (pH = 5.5) 0.29541788 
LogD (pH = 7.4) 0.29541755  Log P 0.2954179 
Molar Refractivity 31.8428 cm3 Polarizability 11.747604 Å3
Polar Surface Area 79.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
104-105 °C/3 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.283 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.582(lit.) expand Show data source
RTECS
LU9174000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
90% expand Show data source
Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C5H5NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 433977 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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