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10298-80-3 molecular structure
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1-chloro-4-methoxy-2-nitrobenzene

ChemBase ID: 69969
Molecular Formular: C7H6ClNO3
Molecular Mass: 187.58044
Monoisotopic Mass: 187.00362074
SMILES and InChIs

SMILES:
COc1cc(c(cc1)Cl)[N+](=O)[O-]
Canonical SMILES:
COc1ccc(c(c1)[N+](=O)[O-])Cl
InChI:
InChI=1S/C7H6ClNO3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKey:
HISHUMDTGXICEZ-UHFFFAOYSA-N

Cite this record

CBID:69969 http://www.chembase.cn/molecule-69969.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-methoxy-2-nitrobenzene
IUPAC Traditional name
anisole, 4-chloro-3-nitro-
Synonyms
1-Chloro-4-methoxy-2-nitrobenzene
4-Chloro-3-nitroanisole
4-Chloro-3-nitroanisole
4-Methoxy-2-nitrochlorobenzene
1-氯-4-甲氧基-2-硝基苯
4-氯-3-硝基苯甲醚
CAS Number
10298-80-3
EC Number
233-674-1
MDL Number
MFCD00007077
Beilstein Number
640872
PubChem SID
162035694
24847280
PubChem CID
25140

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 16.724924 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
41-43 °C(lit.) expand Show data source
41-45°C expand Show data source
42-45°C expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
BZ8580000 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
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
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
98% 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 - 05206810 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 116289 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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