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636-44-2 molecular structure
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2,5-dimethylfuran-3-carboxylic acid

ChemBase ID: 25657
Molecular Formular: C7H8O3
Molecular Mass: 140.13662
Monoisotopic Mass: 140.04734412
SMILES and InChIs

SMILES:
c1(c(oc(c1)C)C)C(=O)O
Canonical SMILES:
Cc1oc(c(c1)C(=O)O)C
InChI:
InChI=1S/C7H8O3/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)
InChIKey:
CNTHHNPBADVTRY-UHFFFAOYSA-N

Cite this record

CBID:25657 http://www.chembase.cn/molecule-25657.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethylfuran-3-carboxylic acid
IUPAC Traditional name
2,5-dimethylfuran-3-carboxylic acid
Synonyms
2,5-Dimethyl-3-furancarboxylic acid
2,5-Dimethyl-3-furoic acid
2,5-Dimethyl-3-furoic acid
2,5-二甲-3-呋喃甲酸
2,5-二甲基-3-呋喃酸
CAS Number
636-44-2
EC Number
211-257-5
MDL Number
MFCD00082181
PubChem SID
24867620
160988964
PubChem CID
69465

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1373205  H Acceptors
H Donor LogD (pH = 5.5) -0.2079788 
LogD (pH = 7.4) -1.9049122  Log P 1.1701969 
Molar Refractivity 36.127 cm3 Polarizability 13.132377 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
137-140 °C(lit.) expand Show data source
146-147°C expand Show data source
Partition Coefficient
0.72 expand Show data source
Storage Warning
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
TSCA Listed
false 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H8O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 440728 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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