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352439-08-8 molecular structure
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1,3,5-trichloro-2-(2H3)methoxy(2H2)benzene

ChemBase ID: 136573
Molecular Formular: C7H5Cl3O
Molecular Mass: 211.473
Monoisotopic Mass: 209.94059782
SMILES and InChIs

SMILES:
c1c(cc(c(c1Cl)OC)Cl)Cl
Canonical SMILES:
COc1c(Cl)cc(cc1Cl)Cl
InChI:
InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
InChIKey:
WCVOGSZTONGSQY-UHFFFAOYSA-N

Cite this record

CBID:136573 http://www.chembase.cn/molecule-136573.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,5-trichloro-2-(2H3)methoxy(2H2)benzene
IUPAC Traditional name
1,3,5-trichloro-2-(2H3)methoxy(2H2)benzene
Synonyms
2,4,6-Trichloroanisole-d5
1,3,5-Trichloro-2-methoxybenzene-d5
1-Methoxy-2,4,6-trichlorobenzene-d5
2-Methoxy-1,3,5-trichlorobenzene-d5
Methyl 2,4,6-Trichlorophenyl-d5 Ether
NSC 35142-d5
Tyrene-d5
2,4,6-Trichloroanisole-d5
2,4,6-三氯苯甲醚-d5
CAS Number
352439-08-8
MDL Number
MFCD01074305
PubChem SID
24860786
162230843
PubChem CID
16212193

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16212193 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6277087  LogD (pH = 7.4) 3.6277087 
Log P 3.6277087  Molar Refractivity 46.9356 cm3
Polarizability 18.600977 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60-62 °C(lit.) expand Show data source
Boiling Point
132 °C/28 mmHg(lit.) expand Show data source
Mass Shift
M+5 expand Show data source
Storage Condition
Refrigerator expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319-H413 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 216.41 by atom % calculation expand Show data source
Linear Formula
Cl3C6D2OCD3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 655147 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Sigma Aldrich - 34023 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Toronto Research Chemicals - T774087 external link
Labelled 2,4,6-Trichloroanisole. It is considered the main compound responsible for the cork taint, a wine flavor defect usually perceived as a moldy off-flavor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cserjesi, A., et al.: Can. J. Microbiol., 18, 45 (1972)
  • • Caldentey, P., et al.: Flavour Fragr. J., 13, 185 (1972)
  • • Chatonnet, P., et al.: J. Agric. Food Chem., 52, 1255 (1972)
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PATENTS

PATENTS

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INTERNET

INTERNET

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