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286949-63-1 molecular structure
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methyl 2-(4,5-dichloro-2-nitrophenyl)acetate

ChemBase ID: 42185
Molecular Formular: C9H7Cl2NO4
Molecular Mass: 264.06218
Monoisotopic Mass: 262.97521307
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)CC(=O)OC)[N+](=O)[O-])Cl)Cl
Canonical SMILES:
COC(=O)Cc1cc(Cl)c(cc1[N+](=O)[O-])Cl
InChI:
InChI=1S/C9H7Cl2NO4/c1-16-9(13)3-5-2-6(10)7(11)4-8(5)12(14)15/h2,4H,3H2,1H3
InChIKey:
UXNCYKUTRKLPRH-UHFFFAOYSA-N

Cite this record

CBID:42185 http://www.chembase.cn/molecule-42185.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(4,5-dichloro-2-nitrophenyl)acetate
IUPAC Traditional name
methyl 2-(4,5-dichloro-2-nitrophenyl)acetate
Synonyms
Methyl 2-(4,5-dichloro-2-nitrophenyl)acetate
CAS Number
286949-63-1
MDL Number
MFCD03425813
PubChem SID
162046948
PubChem CID
2764306

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764306 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.025959  H Acceptors
H Donor LogD (pH = 5.5) 2.9049616 
LogD (pH = 7.4) 2.9049616  Log P 2.9049616 
Molar Refractivity 59.069 cm3 Polarizability 22.504639 Å3
Polar Surface Area 72.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
66 - 69 °C expand Show data source
66-69°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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