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40133-07-1 molecular structure
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4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

ChemBase ID: 17738
Molecular Formular: C9H10O2S
Molecular Mass: 182.2395
Monoisotopic Mass: 182.04015056
SMILES and InChIs

SMILES:
c1(sc2c(c1)CCCC2)C(=O)O
Canonical SMILES:
OC(=O)c1cc2c(s1)CCCC2
InChI:
InChI=1S/C9H10O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h5H,1-4H2,(H,10,11)
InChIKey:
ROLXOQXKNDKXTA-UHFFFAOYSA-N

Cite this record

CBID:17738 http://www.chembase.cn/molecule-17738.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
IUPAC Traditional name
4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
Synonyms
4,5,6,7-Tetrahydro-benzo[b]thiophene-2-carboxylic acid
2-Carboxy-4,5,6,7-tetrahydro-1-benzothiophene
4,5,6,7-Tetrahydrobenzo[b]thiophene-2-carboxylic acid
4,5,6,7-Tetrahydro-1-benzothiophene-2-carboxylic acid
2-Carboxy-4,5,6,7-tetrahydrobenzo[b]thiophene
4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
4,5,6,7-Tetrahydrobenzo[b]thiophene-2-carboxylic acid
CAS Number
40133-07-1
MDL Number
MFCD00464469
PubChem SID
160981045
PubChem CID
2063443

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3695815  H Acceptors
H Donor LogD (pH = 5.5) 1.0117714 
LogD (pH = 7.4) -0.28200158  Log P 3.1284037 
Molar Refractivity 47.6244 cm3 Polarizability 17.847122 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
179 - 181°C expand Show data source
191-193°C expand Show data source
192-194°C expand Show data source
Hydrophobicity(logP)
3.221 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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