1-(2-bromoethyl)-4-chlorobenzene

• ChemBase ID: 139433
• Molecular Formular: C8H8BrCl
• Molecular Mass: 219.50612
• Monoisotopic Mass: 217.94978994
• SMILES: c1cc(ccc1CCBr)Cl
• Canonical SMILES: BrCCc1ccc(cc1)Cl
• InChI: InChI=1S/C8H8BrCl/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5-6H2
• InChIKey: YAFMYKFAUNCQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-4-chlorobenzene
• IUPAC Traditional name: 1-(2-bromoethyl)-4-chlorobenzene
• Synonyms: 1-Chloro-4-(2-bromoethyl)benzene; 4-Chloro-1-(2-bromoethyl)benzene; 4-Chlorophenethyl bromide; 1-(2-Bromoethyl)-4-chlorobenzene; 1-(2-溴乙基)-4-氯苯; 1-氯-4-(2-溴乙基)苯; 4-氯苯乙基溴化物

Database IDs

• CAS Number: 6529-53-9
• MDL Number: MFCD00634271
• PubChem SID: 162233681; 24883682
• PubChem CID: 23029

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.638689
• LogD (pH = 7.4): 3.638689
• Log P: 3.638689
• Molar Refractivity: 48.4682 cm^3
• Polarizability: 18.51209 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78 °C/0.3 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.5080 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5715(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-41-51/53
• Safety Statements: 26-36/37/39-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: 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

Product Information

• Purity: 95+%; 97%
• Linear Formula: ClC6H4CH2CH2Br

DETAILS

Sigma Aldrich - 651990

Packaging
5 g in glass bottle