Home > Compound List > Compound details
81-82-3 molecular structure
click picture or here to close

3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxy-2H-chromen-2-one

ChemBase ID: 149386
Molecular Formular: C19H15ClO4
Molecular Mass: 342.773
Monoisotopic Mass: 342.06588664
SMILES and InChIs

SMILES:
CC(=O)CC(c1ccc(cc1)Cl)c1c(c2ccccc2oc1=O)O
Canonical SMILES:
CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)Cl
InChI:
InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3
InChIKey:
DEKWZWCFHUABHE-UHFFFAOYSA-N

Cite this record

CBID:149386 http://www.chembase.cn/molecule-149386.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxy-2H-chromen-2-one
IUPAC Traditional name
coumachlor
Synonyms
(±)-3-(α-Acetonyl-p-chlorobenzyl)-4-hydroxycoumarin
p-Chlorowarfarin
Coumachlor
3-[1-(4-Chlorophenyl)-3-oxobutyl]-4-hydroxy-2H-1-benzopyran-2-one
(+/-)3-(α-Acetonyl-p-chlorobenzyl)-4-hydroxycoumarin
(+/-)-Coumachlor
(+/-)-p-Chlorowarfarin
Cumachlor
Geigy Rodenticide Exp. 332
Tomorin
Coumachlor
(±)-3-(α-丙酮基-对氯苄基)-4-羟基香豆素
氯华法令
氯灭鼠灵
CAS Number
81-82-3
EC Number
201-378-1
MDL Number
MFCD00012094
Beilstein Number
6819431
PubChem SID
24868875
24851370
162243552
PubChem CID
54682651

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54682651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.92155  H Acceptors
H Donor LogD (pH = 5.5) 3.2094834 
LogD (pH = 7.4) 1.8750393  Log P 3.348752 
Molar Refractivity 91.6649 cm3 Polarizability 35.2171 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
light yellow powder expand Show data source
White to Off-White Solid expand Show data source
Melting Point
164-166°C expand Show data source
168-170 °C(lit.) expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
GN4830000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
48/22-52/53 expand Show data source
Safety Statements
37-61 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H373-H412 expand Show data source
GHS Precautionary statements
P273 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 1 expand Show data source
Purity
98% expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C19H15ClO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 189219 external link
Application
Internal standard in the analysis of the rodenticide warfarin.
Packaging
1 g in glass bottle
Sigma Aldrich - 45402 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Toronto Research Chemicals - C745000 external link
An internal standard in the analysis of the rodenticide Warfarin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dikshith, T., et al.: J. Exp. Biol., 29, 149 (1991)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle