1-(2-bromoethyl)-2,4-dichlorobenzene

• ChemBase ID: 142403
• Molecular Formular: C8H7BrCl2
• Molecular Mass: 253.95118
• Monoisotopic Mass: 251.91081758
• SMILES: c1cc(c(cc1Cl)Cl)CCBr
• Canonical SMILES: BrCCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H7BrCl2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5H,3-4H2
• InChIKey: BJTSTVKJPXWNIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-2,4-dichlorobenzene
• IUPAC Traditional name: 1-(2-bromoethyl)-2,4-dichlorobenzene
• Synonyms: 1-(2-Bromoethyl)-2,4-dichlorobenzene; 2,4-Dichlorophenethyl bromide; 1-(2-溴乙基)-2,4-二氯苯; 2,4-二氯苯乙基溴

Database IDs

• CAS Number: 108649-59-8
• MDL Number: MFCD07369774
• PubChem SID: 24883994; 162236633
• PubChem CID: 10848510

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.242734
• LogD (pH = 7.4): 4.242734
• Log P: 4.242734
• Molar Refractivity: 53.273 cm^3
• Polarizability: 20.4883 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.572 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.584(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318-H413
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 96%
• Linear Formula: C6H3(Cl)2CH2CH2Br

DETAILS

Sigma Aldrich - 653829

Packaging
1, 5 g in glass bottle