1-(2-bromoethyl)-3-methylbenzene

• ChemBase ID: 141109
• Molecular Formular: C9H11Br
• Molecular Mass: 199.08764
• Monoisotopic Mass: 198.00441235
• SMILES: Cc1cccc(c1)CCBr
• Canonical SMILES: BrCCc1cccc(c1)C
• InChI: InChI=1S/C9H11Br/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5-6H2,1H3
• InChIKey: STQJFINZGUXVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-3-methylbenzene
• IUPAC Traditional name: 1-(2-bromoethyl)-3-methylbenzene
• Synonyms: 1-(2-Bromoethyl)-3-methylbenzene; 1-Bromo-2-m-tolylethane; 3-Methylphenethyl bromide; 1-(2-溴乙基)-3-甲苯; 1-溴-2-间甲苯基乙烷; 3-甲基苯乙基溴

Database IDs

• CAS Number: 16799-08-9
• MDL Number: MFCD04117468
• PubChem SID: 162235344
• PubChem CID: 570684

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: 18.311672 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101-103 °C/11 mmHg
• Flash Point: 109 °C; 228.2 °F
• Density: 1.307 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: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38-51/53
• Safety Statements: 26-36/37-61
• 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: 96%
• Empirical Formula (Hill Notation): C9H11Br

DETAILS

Sigma Aldrich - 692018

Packaging
5 g in glass bottle