1-(2-bromoethyl)-3-chlorobenzene

• ChemBase ID: 142599
• Molecular Formular: C8H8BrCl
• Molecular Mass: 219.50612
• Monoisotopic Mass: 217.94978994
• SMILES: c1cc(cc(c1)Cl)CCBr
• Canonical SMILES: BrCCc1cccc(c1)Cl
• InChI: InChI=1S/C8H8BrCl/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6H,4-5H2
• InChIKey: LKPWGXCMVLJRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-3-chlorobenzene
• IUPAC Traditional name: 1-(2-bromoethyl)-3-chlorobenzene
• Synonyms: 3-Chloro-1-(2-bromoethyl)benzene; 3-Chlorophenethyl bromide; 3-氯-1-(2-溴乙基)苯; 3-氯苯乙基溴

Database IDs

• CAS Number: 16799-05-6
• MDL Number: MFCD04117465
• PubChem SID: 24884081; 162236826
• PubChem CID: 140140

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: 18.514572 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

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: 22-41-51/53
• 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
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: ClC6H4CH2CH2Br

DETAILS

Sigma Aldrich - 655058

Packaging
5, 10 g in glass bottle