2-(bromomethyl)-1-chloro-3-fluorobenzene

• ChemBase ID: 7666
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: c1ccc(c(c1F)CBr)Cl
• Canonical SMILES: BrCc1c(F)cccc1Cl
• InChI: InChI=1S/C7H5BrClF/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
• InChIKey: IGUVNNXFTDCASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1-chloro-3-fluorobenzene
• IUPAC Traditional name: 2-(bromomethyl)-1-chloro-3-fluorobenzene
• Synonyms: 2-Chloro-6-fluorobenzyl bromide; 2-Chloro-6-fluorobenzyl bromide 97%; 2-Chloro-6-fluorobenzyl bromide; 2-(Bromomethyl)-1-chloro-3-fluorobenzene; alpha-Bromo-2-chloro-6-fluorotoluene; 2-氯-6-氟溴苄; 2-氯-6-氟苄基溴

Database IDs

• CAS Number: 68220-26-8
• MDL Number: MFCD00040126
• PubChem SID: 24878379; 160970973
• PubChem CID: 2773625

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4927297
• LogD (pH = 7.4): 3.4927297
• Log P: 3.4927297
• Molar Refractivity: 43.9296 cm^3
• Polarizability: 16.645906 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.629; 1.629 g/mL at 25 °C(lit.)
• Refractive Index: 1.569; 1.5690; n20/D 1.568(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36/37; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: ClC6H3(F)CH2Br

DETAILS

Sigma Aldrich - 539090

Packaging
1, 5 g in glass bottle