Home > Compound List > Compound details
886360-91-4 molecular structure
click picture or here to close

2-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzoic acid

ChemBase ID: 42218
Molecular Formular: C11H8ClNO3S
Molecular Mass: 269.70412
Monoisotopic Mass: 268.9913418
SMILES and InChIs

SMILES:
c1(ncc(s1)COc1c(C(=O)O)cccc1)Cl
Canonical SMILES:
Clc1ncc(s1)COc1ccccc1C(=O)O
InChI:
InChI=1S/C11H8ClNO3S/c12-11-13-5-7(17-11)6-16-9-4-2-1-3-8(9)10(14)15/h1-5H,6H2,(H,14,15)
InChIKey:
ZPDAGJCCVJCZJT-UHFFFAOYSA-N

Cite this record

CBID:42218 http://www.chembase.cn/molecule-42218.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzoic acid
IUPAC Traditional name
2-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzoic acid
Synonyms
2-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzenecarboxylic acid
2-[(2-Chloro-1,3-thiazol-5-yl)methoxy]-benzenecarboxylic acid
CAS Number
886360-91-4
MDL Number
MFCD05663801
PubChem SID
162046981
PubChem CID
2764321

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764321 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7091608  H Acceptors
H Donor LogD (pH = 5.5) 1.11277 
LogD (pH = 7.4) -0.3989451  Log P 2.902877 
Molar Refractivity 64.4084 cm3 Polarizability 24.660664 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130 - 131 °C expand Show data source
130-131°C 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