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6227-53-8 molecular structure
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4-chloro-2-methoxy-1-nitrobenzene

ChemBase ID: 75550
Molecular Formular: C7H6ClNO3
Molecular Mass: 187.58044
Monoisotopic Mass: 187.00362074
SMILES and InChIs

SMILES:
Clc1cc(c(cc1)[N+](=O)[O-])OC
Canonical SMILES:
COc1cc(Cl)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H6ClNO3/c1-12-7-4-5(8)2-3-6(7)9(10)11/h2-4H,1H3
InChIKey:
ABEUJUYEUCCZQF-UHFFFAOYSA-N

Cite this record

CBID:75550 http://www.chembase.cn/molecule-75550.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-methoxy-1-nitrobenzene
IUPAC Traditional name
4-chloro-2-methoxy-1-nitrobenzene
Synonyms
4-Chloro-2-methoxynitrobenzene
5-Chloro-2-nitroanisole 98%
5-CHLORO-2-NITROANISOLE
5-Chloro-2-nitroanisole
5-氯-2-硝基苯甲醚
CAS Number
6227-53-8
6627-53-8
EC Number
229-594-1
MDL Number
MFCD00007288
PubChem SID
162040468
24892811
PubChem CID
81110

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3596034  LogD (pH = 7.4) 2.3596034 
Log P 2.3596034  Molar Refractivity 43.6465 cm3
Polarizability 16.707567 Å3 Polar Surface Area 52.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
70-72 °C(lit.) expand Show data source
70-72°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
ClC6H3(NO2)OCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212754 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - C58606 external link
Packaging
10 g in glass bottle
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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