2-bromo-1-methoxy-4-methylbenzene

• ChemBase ID: 6957
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: c1(c(cc(cc1)C)Br)OC
• Canonical SMILES: COc1ccc(cc1Br)C
• InChI: InChI=1S/C8H9BrO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,1-2H3
• InChIKey: DHPUIKWBNXTXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-methoxy-4-methylbenzene
• IUPAC Traditional name: 2-bromo-1-methoxy-4-methylbenzene
• Synonyms: 3-Bromo-4-methoxytoluene; 3-Bromo-4-methoxytoluene; 2-Bromo-1-methoxy-4-methylbenzene; 2-Bromo-4-methylanisole 98%; 2-Bromo-4-methylanisole; 3-溴-4-甲氧基甲苯; 2-溴-4-甲基苯甲醚

Database IDs

• CAS Number: 22002-45-5
• EC Number: 244-705-3
• MDL Number: MFCD00017783
• PubChem SID: 24871722; 160970264
• PubChem CID: 89143

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0977485
• LogD (pH = 7.4): 3.0977485
• Log P: 3.0977485
• Molar Refractivity: 45.1852 cm^3
• Polarizability: 17.400522 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15.5 °C(lit.)
• Boiling Point: 124-125 °C/20 mmHg(lit.); 134°C/25mm
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.392 g/mL at 25 °C(lit.); 1.41; 1.410
• Refractive Index: n20/D 1.565(lit.)

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 99%
• Linear Formula: Br(CH3)C6H3OCH3

DETAILS

Sigma Aldrich - 480835

Packaging
10 g in glass bottle