Home > Compound List > Compound details
15126-07-5 molecular structure
click picture or here to close

ethyl 4-hydroxy-3-iodobenzoate

ChemBase ID: 180126
Molecular Formular: C9H9IO3
Molecular Mass: 292.07043
Monoisotopic Mass: 291.95964215
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)O)I)OCC
Canonical SMILES:
CCOC(=O)c1ccc(c(c1)I)O
InChI:
InChI=1S/C9H9IO3/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5,11H,2H2,1H3
InChIKey:
HOAXKZYYZXASLJ-UHFFFAOYSA-N

Cite this record

CBID:180126 http://www.chembase.cn/molecule-180126.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-hydroxy-3-iodobenzoate
IUPAC Traditional name
ethyl 4-hydroxy-3-iodobenzoate
Synonyms
Ethyl 4-hydroxy-3-iodobenzoate
CAS Number
15126-07-5
PubChem SID
164236036
PubChem CID
11220038

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Chemik
CHB54033 external link Add to cart Please log in.
Data Source Data ID
PubChem 11220038 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.402326  H Acceptors
H Donor LogD (pH = 5.5) 2.9535475 
LogD (pH = 7.4) 2.6623764  Log P 2.95891 
Molar Refractivity 58.1753 cm3 Polarizability 22.49674 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

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