Home > Compound List > Compound details
42327-95-7 molecular structure
click picture or here to close

2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylic acid

ChemBase ID: 101153
Molecular Formular: C11H12O3
Molecular Mass: 192.21118
Monoisotopic Mass: 192.07864424
SMILES and InChIs

SMILES:
c12c(C(=O)O)cccc2CC(O1)(C)C
Canonical SMILES:
OC(=O)c1cccc2c1OC(C2)(C)C
InChI:
InChI=1S/C11H12O3/c1-11(2)6-7-4-3-5-8(10(12)13)9(7)14-11/h3-5H,6H2,1-2H3,(H,12,13)
InChIKey:
AVVACPBRCFXZMR-UHFFFAOYSA-N

Cite this record

CBID:101153 http://www.chembase.cn/molecule-101153.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylic acid
IUPAC Traditional name
2,2-dimethyl-3H-1-benzofuran-7-carboxylic acid
Synonyms
2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylic acid
CAS Number
42327-95-7
MDL Number
MFCD03426826
PubChem SID
162087891
PubChem CID
2795469

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
CC27201 external link Add to cart Please log in.
Data Source Data ID
PubChem 2795469 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.69658  H Acceptors
H Donor LogD (pH = 5.5) 0.40808666 
LogD (pH = 7.4) -1.0966504  Log P 2.2101977 
Molar Refractivity 52.144 cm3 Polarizability 19.901865 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% 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