2-bromo-1,5-dimethoxy-3-methylbenzene

• ChemBase ID: 141029
• Molecular Formular: C9H11BrO2
• Molecular Mass: 231.08644
• Monoisotopic Mass: 229.99424159
• SMILES: Cc1cc(cc(c1Br)OC)OC
• Canonical SMILES: COc1cc(OC)c(c(c1)C)Br
• InChI: InChI=1S/C9H11BrO2/c1-6-4-7(11-2)5-8(12-3)9(6)10/h4-5H,1-3H3
• InChIKey: RONRLLIJBQHXCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,5-dimethoxy-3-methylbenzene
• IUPAC Traditional name: 2-bromo-1,5-dimethoxy-3-methylbenzene
• Synonyms: 2-Bromo-3,5-dimethoxytoluene; 2-溴-3,5-二甲氧基甲苯

Database IDs

• CAS Number: 13321-73-8
• MDL Number: MFCD09265106
• PubChem SID: 24885392; 162235265
• PubChem CID: 300015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9400773
• LogD (pH = 7.4): 2.9400773
• Log P: 2.9400773
• Molar Refractivity: 51.6484 cm^3
• Polarizability: 19.963337 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54 °C

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H11BrO2

DETAILS

Sigma Aldrich - 677736

Packaging
1, 5 g in glass bottle