1-(bromomethyl)-4-methoxybenzene

• ChemBase ID: 77960
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: BrCc1ccc(cc1)OC
• Canonical SMILES: BrCc1ccc(cc1)OC
• InChI: InChI=1S/C8H9BrO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
• InChIKey: GIGRWGTZFONRKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-methoxybenzene
• IUPAC Traditional name: 1-(bromomethyl)-4-methoxybenzene
• Synonyms: p-(Bromomethyl)anisole; p-Methoxybenzyl bromide; 4-Methoxybenzyl bromide; 1-(Bromomethyl)-4-methoxybenzene; 4-(Bromomethyl)anisole; 4-Methoxybenzyl bromide; 4-甲氧基溴苄

Database IDs

• CAS Number: 2746-25-0
• MDL Number: MFCD00800380
• PubChem SID: 162042800; 24879925
• PubChem CID: 165021

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.588312
• LogD (pH = 7.4): 2.588312
• Log P: 2.588312
• Molar Refractivity: 45.3716 cm^3
• Polarizability: 17.371742 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91 °C/1 mmHg(lit.); 91°C/1mm
• Density: 1.379 g/mL at 25 °C(lit.); 1.395
• Refractive Index: n20/D 1.5780(lit.)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• RID/ADR: UN 3265 8/PG 2

Product Information

• Contains: ~3 wt. % K2CO3 as stabilizer
• Linear Formula: CH2BrC6H4OCH3

DETAILS

Apollo Scientific Ltd - OR16607

Stabilised with 3% potassium carbonate

Sigma Aldrich - 561282

Application
Reagent for protection of hydroxyl groups that is removable by treatment with DDQ. Used in a recent synthesis of (R)-(-)-argentilactone.1