1-(2-bromoethyl)-3-methoxybenzene

• ChemBase ID: 31518
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: c1c(OC)cccc1CCBr
• Canonical SMILES: BrCCc1cccc(c1)OC
• InChI: InChI=1S/C9H11BrO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6H2,1H3
• InChIKey: LQDHVNHVHAYANB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-3-methoxybenzene
• IUPAC Traditional name: 1-(2-bromoethyl)-3-methoxybenzene
• Synonyms: 1-(2-Bromo-ethyl)-3-methoxy-benzene; 3-Methoxy-1-(2-bromoethyl)benzene; 3-Methoxyphenethyl bromide; 3-甲氧基-1-(2-溴乙基)苯; 3-甲氧基苯乙基溴

Database IDs

• CAS Number: 2146-61-4
• MDL Number: MFCD07369789
• PubChem SID: 24884098; 160994825
• PubChem CID: 137450

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: 19.117474 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 172-209 °C (DSC)(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.3708 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5593(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34-52/53
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H4CH2CH2Br

DETAILS

Sigma Aldrich - 655333

Packaging
1, 5 g in glass bottle