1,3,5-tribromo-2-methoxybenzene

• ChemBase ID: 77442
• Molecular Formular: C7H5Br3O
• Molecular Mass: 344.826
• Monoisotopic Mass: 341.78905078
• SMILES: O(c1c(cc(cc1Br)Br)Br)C
• Canonical SMILES: COc1c(Br)cc(cc1Br)Br
• InChI: InChI=1S/C7H5Br3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
• InChIKey: YXTRCOAFNXQTKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tribromo-2-methoxybenzene
• IUPAC Traditional name: 2,4,6-tribromoanisole
• Synonyms: 2,4,6-Tribromoanisole; 2,4,6-Tribromo-1-methoxybenzene; 2,4,6-Tribromoanisole; Tribromoanisole; TBA; 2,4,6-三溴-1-甲氧基苯; 2,4,6-三溴苯甲醚

Database IDs

• CAS Number: 607-99-8
• MDL Number: MFCD00192510
• Beilstein Number: 2210361
• PubChem SID: 24864766; 24860265; 162042314
• PubChem CID: 11839
• Chemspider ID: 21170966
• Unique Ingredient Identifier: DO7M3M4LX5
• Wikipedia Title: 2,4,6-Tribromoanisole

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1218324
• LogD (pH = 7.4): 4.1218324
• Log P: 4.1218324
• Molar Refractivity: 55.3896 cm^3
• Polarizability: 21.933403 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88 °C; 84-88 °C(lit.); 84-88°C
• Boiling Point: 297-299 °C; 297-299 °C(lit.); 297-299°C

Safety Information

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

Product Information

• Purity: 99%
• Grade: PESTANAL®, analytical standard
• Linear Formula: Br3C6H2OCH3

DETAILS

Sigma Aldrich - 398780

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 33489

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