1-bromo-3,5-dimethoxybenzene

• ChemBase ID: 151767
• Molecular Formular: C8H9BrO2
• Molecular Mass: 217.05986
• Monoisotopic Mass: 215.97859153
• SMILES: COc1cc(cc(c1)Br)OC
• Canonical SMILES: COc1cc(OC)cc(c1)Br
• InChI: InChI=1S/C8H9BrO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,1-2H3
• InChIKey: KRWRFIMBWRVMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,5-dimethoxybenzene
• IUPAC Traditional name: 1-bromo-3,5-dimethoxybenzene
• Synonyms: 1-Bromo-3,5-dimethoxybenzene; 1-bromo-3,5-dimethoxybenzene; 1-溴-3,5-二甲氧基苯

Database IDs

• CAS Number: 20469-65-2
• MDL Number: MFCD06200685
• PubChem SID: 162245915; 24880494
• PubChem CID: 639187

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: 18.214901 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-66 °C(lit.)
• Hydrophobicity(logP): 3.084

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: BrC6H3(OCH3)2

DETAILS

Sigma Aldrich - 569313

Packaging
5, 25 g in glass bottle