1,2,4-trichloro-3-methoxybenzene

• ChemBase ID: 158443
• Molecular Formular: C7H5Cl3O
• Molecular Mass: 211.473
• Monoisotopic Mass: 209.94059782
• SMILES: COc1c(ccc(c1Cl)Cl)Cl
• Canonical SMILES: COc1c(Cl)ccc(c1Cl)Cl
• InChI: InChI=1S/C7H5Cl3O/c1-11-7-5(9)3-2-4(8)6(7)10/h2-3H,1H3
• InChIKey: OTFNCXLUCRUNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trichloro-3-methoxybenzene
• IUPAC Traditional name: 2,3,6-trichloroanisole
• Synonyms: 2,3,6-Trichloroanisole; 2,3,6-三氯苯甲醚

Database IDs

• CAS Number: 50375-10-5
• EC Number: 256-561-9
• MDL Number: MFCD00000548
• Beilstein Number: 2364014
• PubChem SID: 162252579; 24862630
• PubChem CID: 39656

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: 18.641083 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F

Safety Information

• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H5Cl3O

DETAILS

Sigma Aldrich - 36625

Legal Information
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