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6314-28-9 molecular structure
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1-benzothiophene-2-carboxylic acid

ChemBase ID: 67792
Molecular Formular: C9H6O2S
Molecular Mass: 178.20774
Monoisotopic Mass: 178.00885043
SMILES and InChIs

SMILES:
c12c(cc(s1)C(=O)O)cccc2
Canonical SMILES:
OC(=O)c1cc2c(s1)cccc2
InChI:
InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
InChIKey:
DYSJMQABFPKAQM-UHFFFAOYSA-N

Cite this record

CBID:67792 http://www.chembase.cn/molecule-67792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzothiophene-2-carboxylic acid
IUPAC Traditional name
1-benzothiophene-2-carboxylic acid
Synonyms
Benzo[b]thiophene-2-carboxylic acid
1-benzothiophene-2-carboxylic acid
Thianaphthene-2-carboxylic acid
Benzo[b]thiophene-2-carboxylic acid
Benzo[b]thiophene-2-carboxylic acid
Thianaphthene-2-carboxylic acid
苯并[b]噻吩-2-羧酸
苯并噻吩-2-甲酸
苯并噻吩-2-羧酸
CAS Number
6314-28-9
EC Number
000-000-0
MDL Number
MFCD00051636
Beilstein Number
124613
Merck Index
149345
PubChem SID
162033527
24870414
PubChem CID
95864

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3227963  H Acceptors
H Donor LogD (pH = 5.5) 0.47809288 
LogD (pH = 7.4) -0.781879  Log P 2.639293 
Molar Refractivity 46.4384 cm3 Polarizability 18.838924 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
184-187°C expand Show data source
236-242°C expand Show data source
241 - 244°C expand Show data source
241-244 °C(lit.) expand Show data source
Hydrophobicity(logP)
3.033 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H6O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 467464 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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