1,2,3-trichloro-4-methoxybenzene

• ChemBase ID: 156880
• Molecular Formular: C7H5Cl3O
• Molecular Mass: 211.473
• Monoisotopic Mass: 209.94059782
• SMILES: COc1ccc(c(c1Cl)Cl)Cl
• Canonical SMILES: COc1ccc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C7H5Cl3O/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3H,1H3
• InChIKey: FRQUNVLMWIYOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54135-80-7
• EC Number: 258-990-7
• MDL Number: MFCD00000541
• Beilstein Number: 2364316
• PubChem SID: 162251017; 24860057
• PubChem CID: 41017

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: 18.647459 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 33412

Legal Information
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