2-chloro-3-fluorobenzoyl bromide

• ChemBase ID: 140483
• Molecular Formular: C7H3BrClFO
• Molecular Mass: 237.4535232
• Monoisotopic Mass: 235.90398262
• SMILES: c1cc(c(c(c1)F)Cl)C(=O)Br
• Canonical SMILES: BrC(=O)c1cccc(c1Cl)F
• InChI: InChI=1S/C7H3BrClFO/c8-7(11)4-2-1-3-5(10)6(4)9/h1-3H
• InChIKey: ZBIWYYWEGMQYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-fluorobenzoyl bromide
• IUPAC Traditional name: 2-chloro-3-fluorobenzoyl bromide
• Synonyms: 2-Bromo-1-(3-chloro-4-fluorophenyl)ethanone; 3′-Chloro-4′-fluorophenacyl bromide; 2-Bromo-3′-chloro-4′-fluoroacetophenone; 2-溴-1-(3-氯-4-氟苯基)乙酮; 3′-氯-4′-氟苯甲酰甲基溴; 2-溴-3′-氯-4′-氟苯乙酮

Database IDs

• CAS Number: 63529-30-6
• PubChem SID: 24885047; 162234727
• PubChem CID: 16218223

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0609577
• LogD (pH = 7.4): 3.0609577
• Log P: 3.0609577
• Molar Refractivity: 44.7928 cm^3
• Polarizability: 16.91183 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-36 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H5BrClFO

DETAILS

Sigma Aldrich - 669423

Packaging
1 g in glass bottle