Home > Compound List > Compound details
52938-98-4 molecular structure
click picture or here to close

5-(4-methylphenyl)furan-2-carboxylic acid

ChemBase ID: 91755
Molecular Formular: C12H10O3
Molecular Mass: 202.206
Monoisotopic Mass: 202.06299418
SMILES and InChIs

SMILES:
o1c(ccc1C(=O)O)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)c1ccc(o1)C(=O)O
InChI:
InChI=1S/C12H10O3/c1-8-2-4-9(5-3-8)10-6-7-11(15-10)12(13)14/h2-7H,1H3,(H,13,14)
InChIKey:
YZDIEQFFXQUBRM-UHFFFAOYSA-N

Cite this record

CBID:91755 http://www.chembase.cn/molecule-91755.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-methylphenyl)furan-2-carboxylic acid
IUPAC Traditional name
5-(4-methylphenyl)furan-2-carboxylic acid
Synonyms
5-(4-Methylphenyl)furan-2-carboxylic acid
2-Carboxy-5-(4-methylphenyl)furan
4-(5-Carboxyfur-2-yl)toluene
5-(4-Methylphenyl)-2-furoic acid
5-(4-Methylphenyl)-2-furoic acid
5-(4-甲基苯基)-2-糠酸
CAS Number
52938-98-4
MDL Number
MFCD00448781
PubChem SID
24880914
162078454
PubChem CID
854664

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 854664 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1402643  H Acceptors
H Donor LogD (pH = 5.5) 0.43852353 
LogD (pH = 7.4) -0.68364924  Log P 2.7717233 
Molar Refractivity 55.76 cm3 Polarizability 22.239496 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
179-181 °C(lit.) expand Show data source
179-181°C 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
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
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
97% expand Show data source
Empirical Formula (Hill Notation)
C12H10O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 578223 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle