1,3,5-trichloro-2-(2H3)methoxy(2H2)benzene

• ChemBase ID: 136573
• Molecular Formular: C7H5Cl3O
• Molecular Mass: 211.473
• Monoisotopic Mass: 209.94059782
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 352439-08-8
• MDL Number: MFCD01074305
• PubChem SID: 24860786; 162230843
• PubChem CID: 16212193

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6277087
• LogD (pH = 7.4): 3.6277087
• Log P: 3.6277087
• Molar Refractivity: 46.9356 cm^3
• Polarizability: 18.600977 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62 °C(lit.)
• Boiling Point: 132 °C/28 mmHg(lit.)
• Mass Shift: M+5

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 216.41 by atom % calculation
• Linear Formula: Cl3C6D2OCD3

DETAILS

Sigma Aldrich - 655147

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

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

Toronto Research Chemicals - T774087

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

• 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)