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5836-10-2 molecular structure
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propan-2-yl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate

ChemBase ID: 157975
Molecular Formular: C17H16Cl2O3
Molecular Mass: 339.21314
Monoisotopic Mass: 338.04764973
SMILES and InChIs

SMILES:
CC(C)OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O
Canonical SMILES:
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C
InChI:
InChI=1S/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3
InChIKey:
AXGUBXVWZBFQGA-UHFFFAOYSA-N

Cite this record

CBID:157975 http://www.chembase.cn/molecule-157975.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
IUPAC Traditional name
rospin
Synonyms
Chloropropylat
Isopropyl 4,4′-dichlorobenzilate
Chlorpropylat
Chlorpropylat
Isopropyl 4,4′-dichlorobenzilate
异丙基4,4′-二氯二苯乙醇酸酯
丙酯杀螨醇
丙酯杀螨醇
CAS Number
5836-10-2
EC Number
227-421-4
MDL Number
MFCD00078633
Beilstein Number
2757308
PubChem SID
162252111
24868869
PubChem CID
22094

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22094 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.986634  H Acceptors
H Donor LogD (pH = 5.5) 4.684912 
LogD (pH = 7.4) 4.684801  Log P 4.6849136 
Molar Refractivity 87.0282 cm3 Polarizability 34.25059 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
DD2450000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Empirical Formula (Hill Notation)
C17H16Cl2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 45394 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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