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80866-80-4 molecular structure
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(2-chloro-5-nitrophenyl)methanol

ChemBase ID: 87064
Molecular Formular: C7H6ClNO3
Molecular Mass: 187.58044
Monoisotopic Mass: 187.00362074
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(c(c1)CO)Cl)[O-]
Canonical SMILES:
OCc1cc(ccc1Cl)[N+](=O)[O-]
InChI:
InChI=1S/C7H6ClNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-3,10H,4H2
InChIKey:
NNLQYDLTFRXAKD-UHFFFAOYSA-N

Cite this record

CBID:87064 http://www.chembase.cn/molecule-87064.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloro-5-nitrophenyl)methanol
IUPAC Traditional name
(2-chloro-5-nitrophenyl)methanol
Synonyms
2-Chloro-5-nitrobenzyl alcohol
(2-chloro-5-nitrophenyl)methanol
2-氯-5-硝基苯甲醇
CAS Number
80866-80-4
EC Number
279-584-6
MDL Number
MFCD00007297
Beilstein Number
3248759
PubChem SID
162074180
24851359
PubChem CID
555722

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.309307  H Acceptors
H Donor LogD (pH = 5.5) 1.7499249 
LogD (pH = 7.4) 1.7499249  Log P 1.7499249 
Molar Refractivity 43.9992 cm3 Polarizability 16.649313 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
75-79 °C(lit.) expand Show data source
75-79°C expand Show data source
77 - 79°C expand Show data source
Hydrophobicity(logP)
1.56 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
ClC6H3(NO2)CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 188964 external link
Packaging
2, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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