5-bromo-2-methoxy-1,3-dimethylbenzene

• ChemBase ID: 69133
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: COc1c(cc(cc1C)Br)C
• Canonical SMILES: COc1c(C)cc(cc1C)Br
• InChI: InChI=1S/C9H11BrO/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5H,1-3H3
• InChIKey: MMARFGDTMJBIBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxy-1,3-dimethylbenzene
• IUPAC Traditional name: 5-bromo-2-methoxy-1,3-dimethylbenzene
• Synonyms: 4-Bromo-2,6-dimethylanisole; 4-Bromo-2,6-dimethylanisole; 5-Bromo-2-methoxy-m-xylene; 4-溴-2,6-二甲基苯甲醚

Database IDs

• CAS Number: 14804-38-7
• MDL Number: MFCD00143259
• Beilstein Number: 1940290
• PubChem SID: 162034862; 24882980
• PubChem CID: 278654

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.61117
• LogD (pH = 7.4): 3.61117
• Log P: 3.61117
• Molar Refractivity: 50.2264 cm^3
• Polarizability: 19.141296 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-120 °C/13 mmHg(lit.); 117-120°C/13mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.347; 1.347 g/mL at 25 °C(lit.)
• Refractive Index: 1.5450; n20/D 1.5450(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 23-26-37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313; 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: 95+%; 97%; 99%
• Linear Formula: Br(CH3)2C6H2OCH3

DETAILS

Sigma Aldrich - 638803

Packaging
1, 5 g in glass bottle