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22908-28-7 molecular structure
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2-(5-chloro-2-nitrophenyl)acetic acid

ChemBase ID: 289984
Molecular Formular: C8H6ClNO4
Molecular Mass: 215.59054
Monoisotopic Mass: 214.99853536
SMILES and InChIs

SMILES:
O=C(O)Cc1cc(Cl)ccc1[N+](=O)[O-]
Canonical SMILES:
OC(=O)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C8H6ClNO4/c9-6-1-2-7(10(13)14)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey:
ISSGDBWGQCOTNA-UHFFFAOYSA-N

Cite this record

CBID:289984 http://www.chembase.cn/molecule-289984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-chloro-2-nitrophenyl)acetic acid
IUPAC Traditional name
(5-chloro-2-nitrophenyl)acetic acid
Synonyms
2-(5-Chloro-2-nitrophenyl)acetic acid
CAS Number
22908-28-7
PubChem SID
180675515
PubChem CID
597995

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD227195 Please log in.
Data Source Data ID
PubChem 597995 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9816139  H Acceptors
H Donor LogD (pH = 5.5) -0.32428062 
LogD (pH = 7.4) -1.3217111  Log P 2.1550229 
Molar Refractivity 48.4909 cm3 Polarizability 18.461885 Å3
Polar Surface Area 80.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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