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6345-55-7 molecular structure
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5-nitro-1-benzothiophene-2-carboxylic acid

ChemBase ID: 40638
Molecular Formular: C9H5NO4S
Molecular Mass: 223.2053
Monoisotopic Mass: 222.99392865
SMILES and InChIs

SMILES:
c1(ccc2c(c1)cc(s2)C(=O)O)[N+](=O)[O-]
Canonical SMILES:
OC(=O)c1cc2c(s1)ccc(c2)[N+](=O)[O-]
InChI:
InChI=1S/C9H5NO4S/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8/h1-4H,(H,11,12)
InChIKey:
ZGSMHACHDULBBY-UHFFFAOYSA-N

Cite this record

CBID:40638 http://www.chembase.cn/molecule-40638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-1-benzothiophene-2-carboxylic acid
IUPAC Traditional name
5-nitro-1-benzothiophene-2-carboxylic acid
Synonyms
5-Nitro-1-benzothiophene-2-carboxylic acid
CAS Number
6345-55-7
MDL Number
MFCD01159700
PubChem SID
162045401
PubChem CID
238939

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3188908  H Acceptors
H Donor LogD (pH = 5.5) 0.41436407 
LogD (pH = 7.4) -0.84275365  Log P 2.579277 
Molar Refractivity 53.7631 cm3 Polarizability 20.787561 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
239 - 241 °C expand Show data source
239-241°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
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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