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30880-64-9 molecular structure
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2-[(2-chloro-4-nitrophenyl)sulfanyl]acetic acid

ChemBase ID: 41760
Molecular Formular: C8H6ClNO4S
Molecular Mass: 247.65554
Monoisotopic Mass: 246.97060636
SMILES and InChIs

SMILES:
c1c(c(ccc1[N+](=O)[O-])SCC(=O)O)Cl
Canonical SMILES:
OC(=O)CSc1ccc(cc1Cl)[N+](=O)[O-]
InChI:
InChI=1S/C8H6ClNO4S/c9-6-3-5(10(13)14)1-2-7(6)15-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey:
RGWSUIQZUKJGEQ-UHFFFAOYSA-N

Cite this record

CBID:41760 http://www.chembase.cn/molecule-41760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-chloro-4-nitrophenyl)sulfanyl]acetic acid
IUPAC Traditional name
[(2-chloro-4-nitrophenyl)sulfanyl]acetic acid
Synonyms
2-[(2-Chloro-4-nitrophenyl)sulfanyl]acetic acid
2-[(2-Chloro-4-nitrophenyl)sulphanyl]acetic acid
CAS Number
30880-64-9
MDL Number
MFCD06411624
PubChem SID
162046523
PubChem CID
2764104

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764104 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.773557  H Acceptors
H Donor LogD (pH = 5.5) -0.35163692 
LogD (pH = 7.4) -1.1839178  Log P 2.3121412 
Molar Refractivity 57.1786 cm3 Polarizability 21.518839 Å3
Polar Surface Area 83.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108 - 110 °C expand Show data source
108-110°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
>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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