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108124-17-0 molecular structure
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2-methyl-5-phenylfuran-3-carboxylic acid

ChemBase ID: 89201
Molecular Formular: C12H10O3
Molecular Mass: 202.206
Monoisotopic Mass: 202.06299418
SMILES and InChIs

SMILES:
o1c(cc(c1C)C(=O)O)c1ccccc1
Canonical SMILES:
OC(=O)c1cc(oc1C)c1ccccc1
InChI:
InChI=1S/C12H10O3/c1-8-10(12(13)14)7-11(15-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)
InChIKey:
VLMNACSEESRUAK-UHFFFAOYSA-N

Cite this record

CBID:89201 http://www.chembase.cn/molecule-89201.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-5-phenylfuran-3-carboxylic acid
IUPAC Traditional name
2-methyl-5-phenylfuran-3-carboxylic acid
Synonyms
2-Methyl-5-phenyl-3-furoic acid
2-Methyl-5-phenylfuran-3-carboxylic acid
2-methyl-5-phenyl-3-furoic acid
2-Methyl-5-phenylfuran-3-carboxylic acid
2-Methyl-5-phenyl-3-furoic acid
2-甲基-5-苯基呋喃-3-羧酸
CAS Number
108124-17-0
MDL Number
MFCD00221070
PubChem SID
162076084
PubChem CID
736516

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 736516 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1271687  H Acceptors
H Donor LogD (pH = 5.5) 1.1500216 
LogD (pH = 7.4) -0.5438021  Log P 2.537862 
Molar Refractivity 55.991 cm3 Polarizability 22.23656 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
176-180°C expand Show data source
181-184°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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
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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