Home > Compound List > Compound details
69999-16-2 molecular structure
click picture or here to close

2,3-dihydro-1-benzofuran-5-carboxylic acid

ChemBase ID: 87712
Molecular Formular: C9H8O3
Molecular Mass: 164.15802
Monoisotopic Mass: 164.04734412
SMILES and InChIs

SMILES:
O1CCc2c1ccc(c2)C(=O)O
Canonical SMILES:
OC(=O)c1ccc2c(c1)CCO2
InChI:
InChI=1S/C9H8O3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-2,5H,3-4H2,(H,10,11)
InChIKey:
YXYOLVAXVPOIMA-UHFFFAOYSA-N

Cite this record

CBID:87712 http://www.chembase.cn/molecule-87712.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1-benzofuran-5-carboxylic acid
IUPAC Traditional name
2,3-dihydro-1-benzofuran-5-carboxylic acid
Synonyms
2,3-dihydrobenzo[b]furan-5-carboxylic acid
2,3-Dihydrobenzofuran-5-carboxylic acid
2,3-Dihydro-1-benzofuran-5-carboxylic acid
5-Carboxy-2,3-dihydrobenzo[b]furan
2,3-Dihydrobenzo[b]furan-5-carboxylic acid 97%
2,3-dihydro-1-benzofuran-5-carboxylic acid
CAS Number
69999-16-2
76429-73-7
MDL Number
MFCD00085012
PubChem SID
162074752
PubChem CID
676583

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.352664  H Acceptors
H Donor LogD (pH = 5.5) 0.33762482 
LogD (pH = 7.4) -1.410988  Log P 1.5130459 
Molar Refractivity 43.087 cm3 Polarizability 16.234282 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
191 - 193°C expand Show data source
194-197°C expand Show data source
Hydrophobicity(logP)
2.158 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Classification
Derivatives & analogs of Natural Compounds 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