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100-27-6 molecular structure
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2-(4-nitrophenyl)ethan-1-ol

ChemBase ID: 78375
Molecular Formular: C8H9NO3
Molecular Mass: 167.16196
Monoisotopic Mass: 167.05824315
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(cc1)CCO)[O-]
Canonical SMILES:
OCCc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2
InChIKey:
IKMXRUOZUUKSON-UHFFFAOYSA-N

Cite this record

CBID:78375 http://www.chembase.cn/molecule-78375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-nitrophenyl)ethan-1-ol
IUPAC Traditional name
2-(P-nitrophenyl)ethanol
Synonyms
2-(4-nitrophenyl)ethanol
4-Nitrophenethyl alcohol
2-(4-Nitrophenyl)ethanol
2-(4-Nitrophenyl)ethanol
4-Nitrophenethyl alcohol
2-(4-Nitrophenyl)ethan-1-ol
4-(2-Hydroxyethyl)nitrobenzene
4-Nitrophenethyl alcohol
p-NITROPHENETHYL ALCOHOL
2-(4-硝基苯基)乙醇
4-硝基苯乙醇
CAS Number
100-27-6
EC Number
202-835-8
MDL Number
MFCD00010202
Beilstein Number
1866148
PubChem SID
162043144
24851055
PubChem CID
7494

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.786697  H Acceptors
H Donor LogD (pH = 5.5) 1.4345415 
LogD (pH = 7.4) 1.4345415  Log P 1.4345415 
Molar Refractivity 43.9494 cm3 Polarizability 16.447674 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
59-62 °C(lit.) expand Show data source
59-62°C expand Show data source
59-62°C expand Show data source
Boiling Point
177 °C/16 mmHg(lit.) expand Show data source
177°C/16mm expand Show data source
177°C/16mm expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
RTECS
SG8602000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
26-36-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H319 expand Show data source
H302-H319 expand Show data source
GHS Precautionary statements
P280-P301+P310-P305+P351+P338-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
99% expand Show data source
99+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
O2NC6H4CH2CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 183466 external link
Packaging
10, 50 g in poly bottle
Application
Protecting reagent for phosphates1 and O6 of deoxyguanosine.2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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