Home > Compound List > Compound details
24526-89-4 molecular structure
click picture or here to close

4-[(4-chlorophenyl)amino]-2H-chromen-2-one

ChemBase ID: 40644
Molecular Formular: C15H10ClNO2
Molecular Mass: 271.6984
Monoisotopic Mass: 271.04000625
SMILES and InChIs

SMILES:
c1(cc(=O)oc2c1cccc2)Nc1ccc(Cl)cc1
Canonical SMILES:
Clc1ccc(cc1)Nc1cc(=O)oc2c1cccc2
InChI:
InChI=1S/C15H10ClNO2/c16-10-5-7-11(8-6-10)17-13-9-15(18)19-14-4-2-1-3-12(13)14/h1-9,17H
InChIKey:
XTKKFDIRDFFXEM-UHFFFAOYSA-N

Cite this record

CBID:40644 http://www.chembase.cn/molecule-40644.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-chlorophenyl)amino]-2H-chromen-2-one
IUPAC Traditional name
4-[(4-chlorophenyl)amino]chromen-2-one
Synonyms
4-(4-Chloroanilino)-2H-chromen-2-one
CAS Number
24526-89-4
MDL Number
MFCD02325293
PubChem SID
162045407
PubChem CID
2763567

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763567 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.19274  H Acceptors
H Donor LogD (pH = 5.5) 3.0681593 
LogD (pH = 7.4) 3.0681586  Log P 3.0681593 
Molar Refractivity 76.2362 cm3 Polarizability 28.279118 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
299 - 301 °C expand Show data source
299-301°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