2-bromo-1,3-dimethoxybenzene

• ChemBase ID: 296050
• Molecular Formular: C8H9BrO2
• Molecular Mass: 217.05986
• Monoisotopic Mass: 215.97859153
• SMILES: COc1cccc(c1Br)OC
• Canonical SMILES: COc1cccc(c1Br)OC
• InChI: InChI=1S/C8H9BrO2/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5H,1-2H3
• InChIKey: VHVYSMMZHORFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-dimethoxybenzene
• IUPAC Traditional name: 2-bromo-1,3-dimethoxybenzene
• Synonyms: 2-Bromo-1,3-dimethoxybenzene; 2-溴-1,3-二甲氧基苯

Database IDs

• CAS Number: 16932-45-9
• MDL Number: MFCD07780177
• PubChem SID: 180681581
• PubChem CID: 612296

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: 18.228596 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-94°C

Safety Information

• 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: 98%