1-bromo-4-methoxy-2-methylbenzene

• ChemBase ID: 89399
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: Brc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)Br
• InChI: InChI=1S/C8H9BrO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3
• InChIKey: BLZNSXFQRKVFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-methoxy-2-methylbenzene
• IUPAC Traditional name: 1-bromo-4-methoxy-2-methylbenzene
• Synonyms: 2-Bromo-5-methoxytoluene; 1-bromo-4-methoxy-2-methylbenzene; 2-Bromo-5-methoxytoluene; 4-Bromo-3-methylanisole 97%; 4-Bromo-3-methylanisole; 2-溴-5-甲氧基甲苯; 4-溴-3-甲基苯甲醚

Database IDs

• CAS Number: 27060-75-9
• MDL Number: MFCD00060687
• Beilstein Number: 1933865
• PubChem SID: 24864024; 162076279
• PubChem CID: 117915

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: 17.395157 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 111-112 °C/15 mmHg(lit.); 111-112°C/15mm; 111-112°C/15mm
• Flash Point: >110°C(230°F); >113 °C; >113°C; >235.4 °F
• Density: 1.424; 1.424 g/mL at 25 °C(lit.); 1.450
• Refractive Index: 1.5610; n20/D 1.561(lit.)
• Hydrophobicity(logP): 3.563

Safety Information

• Storage Warning: Irritant/Light Sensitive
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H3(CH3)OCH3

DETAILS

Sigma Aldrich - 385409

Packaging
25 mL in glass bottle