(1-bromoethyl)benzene

• ChemBase ID: 148999
• Molecular Formular: C8H9Br
• Molecular Mass: 185.06106
• Monoisotopic Mass: 183.98876229
• SMILES: CC(c1ccccc1)Br
• Canonical SMILES: CC(c1ccccc1)Br
• InChI: InChI=1S/C8H9Br/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: CRRUGYDDEMGVDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-bromoethyl)benzene
• IUPAC Traditional name: (1-bromoethyl)benzene
• Synonyms: alpha-Methylbenzyl bromide; 1-Phenylethyl bromide; α-Methylbenzyl bromide; (1-Bromoethyl)benzene; (1-bromoethyl)benzene; α-甲基溴苄; (1-溴乙基)苯

Database IDs

• CAS Number: 585-71-7
• EC Number: 209-560-2
• MDL Number: MFCD00000139
• Beilstein Number: 507210
• PubChem SID: 162243169; 24854291
• PubChem CID: 11454

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.162558
• LogD (pH = 7.4): 3.162558
• Log P: 3.162558
• Molar Refractivity: 43.3272 cm^3
• Polarizability: 16.63416 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -65 - -63°C; -65°C
• Boiling Point: 200°C; 94 °C/16 mmHg(lit.)
• Flash Point: 179.6 °F; 81°C(177°F); 82 °C
• Density: 1.356; 1.356 g/mL at 25 °C(lit.)
• Refractive Index: 1.5600; n20/D 1.56(lit.)
• Hydrophobicity(logP): 3.453

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: C6H5CH(CH3)Br

DETAILS

Sigma Aldrich - 238104

Packaging
25, 100 g in glass bottle