1-bromo-2,3-dimethoxybenzene

• ChemBase ID: 71269
• Molecular Formular: C8H9BrO2
• Molecular Mass: 217.05986
• Monoisotopic Mass: 215.97859153
• SMILES: c1(c(Br)cccc1OC)OC
• Canonical SMILES: COc1c(OC)cccc1Br
• InChI: InChI=1S/C8H9BrO2/c1-10-7-5-3-4-6(9)8(7)11-2/h3-5H,1-2H3
• InChIKey: UCEJNFOIRGNMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,3-dimethoxybenzene
• IUPAC Traditional name: 1-bromo-2,3-dimethoxybenzene
• Synonyms: 1-Bromo-2,3-dimethoxybenzene; 1-Bromo-2,3-dimethoxybenzene; 3-Bromoveratrole; 3-溴藜芦醚

Database IDs

• CAS Number: 5424-43-1
• MDL Number: MFCD00185638
• PubChem SID: 162036859
• PubChem CID: 224013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.426656
• LogD (pH = 7.4): 2.426656
• Log P: 2.426656
• Molar Refractivity: 46.6072 cm^3
• Polarizability: 18.2231 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5565

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%