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35588-39-7 molecular structure
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2-chloro-N-(2-hydroxy-5-nitrophenyl)acetamide

ChemBase ID: 43619
Molecular Formular: C8H7ClN2O4
Molecular Mass: 230.60518
Monoisotopic Mass: 230.00943439
SMILES and InChIs

SMILES:
c1cc(cc(c1O)NC(=O)CCl)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(NC(=O)CCl)c(cc1)O
InChI:
InChI=1S/C8H7ClN2O4/c9-4-8(13)10-6-3-5(11(14)15)1-2-7(6)12/h1-3,12H,4H2,(H,10,13)
InChIKey:
OCOPCFMOIXUZCA-UHFFFAOYSA-N

Cite this record

CBID:43619 http://www.chembase.cn/molecule-43619.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(2-hydroxy-5-nitrophenyl)acetamide
IUPAC Traditional name
2-chloro-N-(2-hydroxy-5-nitrophenyl)acetamide
Synonyms
2-Chloro-N-(2-hydroxy-5-nitrophenyl)acetamide
CAS Number
35588-39-7
MDL Number
MFCD01006663
PubChem SID
162048382
PubChem CID
20750656

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20750656 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.342532  H Acceptors
H Donor LogD (pH = 5.5) 1.3269176 
LogD (pH = 7.4) 0.32969752  Log P 1.3847189 
Molar Refractivity 54.9798 cm3 Polarizability 19.729248 Å3
Polar Surface Area 95.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
245 °C expand Show data source
245°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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