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1918-78-1 molecular structure
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2-methylthiophene-3-carboxylic acid

ChemBase ID: 70903
Molecular Formular: C6H6O2S
Molecular Mass: 142.17564
Monoisotopic Mass: 142.00885043
SMILES and InChIs

SMILES:
c1(c(ccs1)C(=O)O)C
Canonical SMILES:
Cc1sccc1C(=O)O
InChI:
InChI=1S/C6H6O2S/c1-4-5(6(7)8)2-3-9-4/h2-3H,1H3,(H,7,8)
InChIKey:
YJZOPBSZDIBXBG-UHFFFAOYSA-N

Cite this record

CBID:70903 http://www.chembase.cn/molecule-70903.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylthiophene-3-carboxylic acid
IUPAC Traditional name
2-methylthiophene-3-carboxylic acid
Synonyms
2-Methylthiophene-3-carboxylic acid
3-Carboxy-2-methylthiophene
2-Methyl-3-thenoic acid
CAS Number
1918-78-1
MDL Number
MFCD01859891
PubChem SID
162036611
PubChem CID
4625409

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3756998  H Acceptors
H Donor LogD (pH = 5.5) -0.053661093 
LogD (pH = 7.4) -1.351799  Log P 2.0571315 
Molar Refractivity 35.4763 cm3 Polarizability 13.158053 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
115-117°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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