1,3,5-trichloro-2-methoxybenzene

• ChemBase ID: 125216
• Molecular Formular: C7H5Cl3O
• Molecular Mass: 211.473
• Monoisotopic Mass: 209.94059782
• SMILES: Clc1cc(Cl)cc(Cl)c1OC
• 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-methoxybenzene
• IUPAC Traditional name: tyrene
• Synonyms: TCA; 2,4,6-Trichloroanisole; 2,4,6-Trichloro-1-methoxybenzene; 2,4,6-Trichloroanisole; 2,4,6-三氯茴香醚; 2,4,6-三氯苯甲醚

Database IDs

• CAS Number: 87-40-1
• EC Number: 201-743-5
• MDL Number: MFCD00000588
• Beilstein Number: 2329219
• PubChem SID: 24861209; 24854102; 162219566
• PubChem CID: 6884
• CHEBI ID: 19333
• Chemspider ID: 6620
• KEGG ID: C11510
• Wikipedia Title: 2,4,6-Trichloroanisole

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: 18.613995 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; 60-62 °C(lit.)
• Boiling Point: 132 °C/28 mmHg(lit.); 140 °C at 28 torr

Safety Information

• RTECS: MFCD00000588
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; R22 R36
• Safety Statements: 26; S26
• 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

• Purity: 99%
• Grade: PESTANAL®, analytical standard
• Linear Formula: Cl3C6H2OCH3

DETAILS

Sigma Aldrich - 235393

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 34384

Legal Information
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