1-(2-bromoethyl)-4-methoxybenzene

• ChemBase ID: 142672
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: COc1ccc(cc1)CCBr
• Canonical SMILES: BrCCc1ccc(cc1)OC
• InChI: InChI=1S/C9H11BrO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7H2,1H3
• InChIKey: OXHPTABOQVHKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-4-methoxybenzene
• IUPAC Traditional name: 1-(2-bromoethyl)-4-methoxybenzene
• Synonyms: 4-Methoxyphenethyl bromide; 4-甲氧基苯乙基溴

Database IDs

• CAS Number: 14425-64-0
• EC Number: 238-393-8
• MDL Number: MFCD07369786
• PubChem SID: 24884086; 162236898
• PubChem CID: 84427

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8769732
• LogD (pH = 7.4): 2.8769732
• Log P: 2.8769732
• Molar Refractivity: 50.1266 cm^3
• Polarizability: 19.11688 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-96 °C/2 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.3763 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.560(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-52/53
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H4CH2CH2Br

DETAILS

Sigma Aldrich - 655155

Packaging
1, 5 g in glass bottle