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6307-82-0 molecular structure
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methyl 2-chloro-5-nitrobenzoate

ChemBase ID: 41932
Molecular Formular: C8H6ClNO4
Molecular Mass: 215.59054
Monoisotopic Mass: 214.99853536
SMILES and InChIs

SMILES:
c1(cc(ccc1Cl)[N+](=O)[O-])C(=O)OC
Canonical SMILES:
COC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
InChI:
InChI=1S/C8H6ClNO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3
InChIKey:
VCYWZLGOWNCJNJ-UHFFFAOYSA-N

Cite this record

CBID:41932 http://www.chembase.cn/molecule-41932.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-chloro-5-nitrobenzoate
IUPAC Traditional name
methyl 2-chloro-5-nitrobenzoate
Synonyms
Methyl 2-chloro-5-nitrobenzenecarboxylate
2-Chloro-5-nitrobenzoic acid methyl ester
Methyl 2-chloro-5-nitrobenzoate
Methyl 2-chloro-5-nitrobenzoate
2-氯-5-硝基苯甲酸甲酯
CAS Number
6307-82-0
MDL Number
MFCD00184587
PubChem SID
162046695
PubChem CID
22754

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5207517  LogD (pH = 7.4) 2.5207517 
Log P 2.5207517  Molar Refractivity 49.2086 cm3
Polarizability 18.687868 Å3 Polar Surface Area 69.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
70 - 72 °C expand Show data source
70-72°C expand Show data source
70-72°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
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 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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