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61855-04-7 molecular structure
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5-(methoxymethyl)thiophene-2-carboxylic acid

ChemBase ID: 30211
Molecular Formular: C7H8O3S
Molecular Mass: 172.20162
Monoisotopic Mass: 172.01941512
SMILES and InChIs

SMILES:
c1(sc(cc1)COC)C(=O)O
Canonical SMILES:
COCc1ccc(s1)C(=O)O
InChI:
InChI=1S/C7H8O3S/c1-10-4-5-2-3-6(11-5)7(8)9/h2-3H,4H2,1H3,(H,8,9)
InChIKey:
RYFSRJFRRLRADM-UHFFFAOYSA-N

Cite this record

CBID:30211 http://www.chembase.cn/molecule-30211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(methoxymethyl)thiophene-2-carboxylic acid
IUPAC Traditional name
5-(methoxymethyl)thiophene-2-carboxylic acid
Synonyms
5-Methoxymethyl-thiophene-2-carboxylic acid
5-(methoxymethyl)thiophene-2-carboxylic acid
CAS Number
61855-04-7
MDL Number
MFCD02735563
PubChem SID
160993518
PubChem CID
588215

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 588215 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3344114  H Acceptors
H Donor LogD (pH = 5.5) -0.59822446 
LogD (pH = 7.4) -1.8666556  Log P 1.5519263 
Molar Refractivity 41.5553 cm3 Polarizability 15.808837 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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