Home > Compound List > Compound details
53355-29-6 molecular structure
click picture or here to close

methyl 4-(5-formylfuran-2-yl)benzoate

ChemBase ID: 17398
Molecular Formular: C13H10O4
Molecular Mass: 230.2161
Monoisotopic Mass: 230.0579088
SMILES and InChIs

SMILES:
c1(c2ccc(cc2)C(=O)OC)oc(cc1)C=O
Canonical SMILES:
COC(=O)c1ccc(cc1)c1ccc(o1)C=O
InChI:
InChI=1S/C13H10O4/c1-16-13(15)10-4-2-9(3-5-10)12-7-6-11(8-14)17-12/h2-8H,1H3
InChIKey:
JHCPIIVQUDGETN-UHFFFAOYSA-N

Cite this record

CBID:17398 http://www.chembase.cn/molecule-17398.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(5-formylfuran-2-yl)benzoate
IUPAC Traditional name
methyl 4-(5-formylfuran-2-yl)benzoate
Synonyms
4-(5-Formyl-furan-2-yl)-benzoic acid methyl ester
methyl 4-(5-formylfuran-2-yl)benzoate
methyl 4-(5-formyl-2-furyl)benzoate
CAS Number
53355-29-6
MDL Number
MFCD00439546
PubChem SID
160980705
PubChem CID
2063419

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3166983  LogD (pH = 7.4) 2.3166983 
Log P 2.3166983  Molar Refractivity 62.0719 cm3
Polarizability 24.465647 Å3 Polar Surface Area 56.51 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.783 expand Show data source
Storage Warning
IRRITANT 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

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