4-bromo-1-methoxy-2-methylbenzene

• ChemBase ID: 70378
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: c1(c(cc(cc1)Br)C)OC
• Canonical SMILES: COc1ccc(cc1C)Br
• InChI: InChI=1S/C8H9BrO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,1-2H3
• InChIKey: UDLRGQOHGYWLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14804-31-0
• EC Number: 000-000-0
• MDL Number: MFCD01321139
• Beilstein Number: 208224
• PubChem SID: 24874293; 162036098
• PubChem CID: 608315

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: 17.394684 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-69 °C(lit.); 66-69°C; 66-69°C
• Boiling Point: 124-125°C/25mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 523054

Packaging
25 g in glass bottle