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28473-03-2 molecular structure
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octan-2-yl 2-(4-chloro-2-methylphenoxy)propanoate

ChemBase ID: 157883
Molecular Formular: C18H27ClO3
Molecular Mass: 326.85818
Monoisotopic Mass: 326.1648724
SMILES and InChIs

SMILES:
CCCCCCC(C)OC(=O)C(C)Oc1ccc(cc1C)Cl
Canonical SMILES:
CCCCCCC(OC(=O)C(Oc1ccc(cc1C)Cl)C)C
InChI:
InChI=1S/C18H27ClO3/c1-5-6-7-8-9-14(3)21-18(20)15(4)22-17-11-10-16(19)12-13(17)2/h10-12,14-15H,5-9H2,1-4H3
InChIKey:
FZXUXQSWWHWPNU-UHFFFAOYSA-N

Cite this record

CBID:157883 http://www.chembase.cn/molecule-157883.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octan-2-yl 2-(4-chloro-2-methylphenoxy)propanoate
IUPAC Traditional name
octan-2-yl 2-(4-chloro-2-methylphenoxy)propanoate
Synonyms
Mecoprop-2-octyl ester
2-甲-4-氯丙酸-2-辛酯
CAS Number
28473-03-2
EC Number
249-046-5
MDL Number
MFCD00144733
PubChem SID
162252019
24863570
PubChem CID
62831

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
37871 external link Add to cart Please log in.
Data Source Data ID
PubChem 62831 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.1998625  LogD (pH = 7.4) 6.1998625 
Log P 6.1998625  Molar Refractivity 89.8102 cm3
Polarizability 35.649376 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
100 °C expand Show data source
212 °F expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3082 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-43-50/53 expand Show data source
Safety Statements
13-36/37-60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317-H400 expand Show data source
GHS Precautionary statements
P273-P280 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3082 9/PG 3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C18H27ClO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 37871 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

INTERNET

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