1-bromo-2,3,4-trimethoxybenzene

• ChemBase ID: 146200
• Molecular Formular: C9H11BrO3
• Molecular Mass: 247.08584
• Monoisotopic Mass: 245.98915621
• SMILES: COc1ccc(c(c1OC)OC)Br
• Canonical SMILES: COc1ccc(c(c1OC)OC)Br
• InChI: InChI=1S/C9H11BrO3/c1-11-7-5-4-6(10)8(12-2)9(7)13-3/h4-5H,1-3H3
• InChIKey: HKCQJLVIFMFOTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,3,4-trimethoxybenzene
• IUPAC Traditional name: 1-bromo-2,3,4-trimethoxybenzene
• Synonyms: 2,3,4-(Trimethoxy)bromobenzene; 2,3,4-(三甲氧基)溴苯

Database IDs

• CAS Number: 10385-36-1
• MDL Number: MFCD01318955
• PubChem SID: 162240399; 24879376
• PubChem CID: 256930

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2689846
• LogD (pH = 7.4): 2.2689846
• Log P: 2.2689846
• Molar Refractivity: 53.0704 cm^3
• Polarizability: 20.78794 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-110 °C/2 mmHg(lit.)
• Density: 1.291 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.549(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Linear Formula: BrC6H2(OCH3)3

DETAILS

Sigma Aldrich - 554111

Packaging
1 g in glass bottle