1-(2-bromoethyl)-2-methylbenzene

• ChemBase ID: 140965
• Molecular Formular: C9H11Br
• Molecular Mass: 199.08764
• Monoisotopic Mass: 198.00441235
• SMILES: Cc1ccccc1CCBr
• Canonical SMILES: BrCCc1ccccc1C
• InChI: InChI=1S/C9H11Br/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6-7H2,1H3
• InChIKey: PZXWZXNXBNIAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-2-methylbenzene
• IUPAC Traditional name: 1-(2-bromoethyl)-2-methylbenzene
• Synonyms: 1-(2-Bromoethyl)-2-methylbenzene; 1-Bromo-2-o-tolylethane; 2-(2-Bromoethyl)toluene; 2-Methylphenethyl bromide; 1-(2-溴乙基)-2-甲苯; 1-溴-2-邻甲苯基乙烷; 2-(2-溴乙基)甲苯; 2-甲基苯乙基溴

Database IDs

• CAS Number: 16793-90-1
• MDL Number: MFCD04117467
• PubChem SID: 162235202
• PubChem CID: 2756966

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: 18.311636 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.179 g/mL at 25 °C
• Refractive Index: n20/D 1.5571

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38-51/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-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%
• Empirical Formula (Hill Notation): C9H11Br

DETAILS

Sigma Aldrich - 692026

Packaging
5 g in glass bottle