Home > Compound List > Compound details
40763-04-0 molecular structure
click picture or here to close

3,5,6-trimethyl-1-benzofuran-2-carboxylic acid

ChemBase ID: 113693
Molecular Formular: C12H12O3
Molecular Mass: 204.22188
Monoisotopic Mass: 204.07864424
SMILES and InChIs

SMILES:
c1(oc2c(c1C)cc(c(c2)C)C)C(=O)O
Canonical SMILES:
Cc1cc2c(cc1C)oc(c2C)C(=O)O
InChI:
InChI=1S/C12H12O3/c1-6-4-9-8(3)11(12(13)14)15-10(9)5-7(6)2/h4-5H,1-3H3,(H,13,14)
InChIKey:
VRTTTXHRPSGHSZ-UHFFFAOYSA-N

Cite this record

CBID:113693 http://www.chembase.cn/molecule-113693.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5,6-trimethyl-1-benzofuran-2-carboxylic acid
IUPAC Traditional name
3,5,6-trimethyl-1-benzofuran-2-carboxylic acid
Synonyms
3,5,6-trimethylbenzofuran-2-carboxylic acid
3,5,6-Trimethyl-benzofuran-2-carboxylic acid
CAS Number
40763-04-0
MDL Number
MFCD03848157
PubChem SID
162098449
PubChem CID
943569

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 943569 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9420133  H Acceptors
H Donor LogD (pH = 5.5) 0.7350944 
LogD (pH = 7.4) -0.23086587  Log P 3.2502174 
Molar Refractivity 57.1564 cm3 Polarizability 22.327312 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.325 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