1,3,5-tribromo-2-methoxy-4-methylbenzene

• ChemBase ID: 151629
• Molecular Formular: C8H7Br3O
• Molecular Mass: 358.85258
• Monoisotopic Mass: 355.80470084
• SMILES: Cc1c(cc(c(c1Br)OC)Br)Br
• Canonical SMILES: COc1c(Br)cc(c(c1Br)C)Br
• InChI: InChI=1S/C8H7Br3O/c1-4-5(9)3-6(10)8(12-2)7(4)11/h3H,1-2H3
• InChIKey: NMPPAMFEYWGNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tribromo-2-methoxy-4-methylbenzene
• IUPAC Traditional name: 1,3,5-tribromo-2-methoxy-4-methylbenzene
• Synonyms: 1-Methoxy-3-methyl-2,4,6-tribromobenzene, Tribomocresol Methyl Ester; 1,3,5-Tribromo-2-methoxy-4-methylbenzene; 1,3,5-Tribromo-2-methoxy-4-methylbenzene; 1,3,5-三溴-2-甲氧基-4-甲苯

Database IDs

• CAS Number: 41424-36-6
• MDL Number: MFCD03427272
• PubChem SID: 24880243; 162245780
• PubChem CID: 5067511

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.635254
• LogD (pH = 7.4): 4.635254
• Log P: 4.635254
• Molar Refractivity: 60.4308 cm^3
• Polarizability: 23.626675 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76 °C(lit.)
• Boiling Point: 308-311 °C/748 mmHg(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: CH3C6HBr3OCH3

DETAILS

Sigma Aldrich - 565555

Packaging
25, 100 g in glass bottle