1-(2-bromoethyl)-4-methylbenzene

• ChemBase ID: 142927
• Molecular Formular: C9H11Br
• Molecular Mass: 199.08764
• Monoisotopic Mass: 198.00441235
• SMILES: Cc1ccc(cc1)CCBr
• Canonical SMILES: BrCCc1ccc(cc1)C
• InChI: InChI=1S/C9H11Br/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7H2,1H3
• InChIKey: IAZCKSJRRRXZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-4-methylbenzene
• IUPAC Traditional name: 1-(2-bromoethyl)-4-methylbenzene
• Synonyms: 4-(2-Bromoethyl)toluene; 4-Methyl-1-(2-bromoethyl)benzene; 4-Methylphenethyl bromide; 1-(2-溴乙基)-4-甲基苯; 4-(2-溴乙基)甲苯; 4-甲基苯乙基溴

Database IDs

• CAS Number: 6529-51-7
• MDL Number: MFCD00050368
• PubChem SID: 162237153; 24883993
• PubChem CID: 570680

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5480657
• LogD (pH = 7.4): 3.5480657
• Log P: 3.5480657
• Molar Refractivity: 48.7046 cm^3
• Polarizability: 18.311382 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-101 °C/9 mmHg
• Flash Point: 110 °C; 230 °F
• Density: 1.306 g/mL at 25 °C
• Refractive Index: n20/D 1.550

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-37/38-41-51/53
• Safety Statements: 26-39-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-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 3082 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3C6H4CH2CH2Br

DETAILS

Sigma Aldrich - 653810

Packaging
1, 5 g in glass bottle