2-chloro-4-fluorobenzoyl chloride

• ChemBase ID: 7467
• Molecular Formular: C7H3Cl2FO
• Molecular Mass: 193.0025232
• Monoisotopic Mass: 191.9544983
• SMILES: c1cc(cc(c1C(=O)Cl)Cl)F
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)Cl
• InChI: InChI=1S/C7H3Cl2FO/c8-6-3-4(10)1-2-5(6)7(9)11/h1-3H
• InChIKey: POIAZJJVWRVLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluorobenzoyl chloride
• IUPAC Traditional name: 2-chloro-4-fluorobenzoyl chloride
• Synonyms: 2-Chloro-4-fluorobenzoyl chloride; 2-Chloro-4-fluorobenzoyl chloride; 2-Chloro-4-fluorobenzoyl chloride 98%; 2-氯-4-氟苯甲酰氯

Database IDs

• CAS Number: 21900-54-9
• MDL Number: MFCD00084954
• Beilstein Number: 2254071
• PubChem SID: 160970774
• PubChem CID: 2736546

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.910905
• LogD (pH = 7.4): 2.910905
• Log P: 2.910905
• Molar Refractivity: 42.1939 cm^3
• Polarizability: 15.828276 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-84°C/15mm; 82-84°C/15mm
• Flash Point: 107 °C; 224.6 °F
• Density: 1.447 g/mL at 25 °C
• Refractive Index: 1.545; 1.5510; n20/D 1.551

Safety Information

• Storage Warning: CORROSIVE; Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 22-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H3Cl2FO

DETAILS

Sigma Aldrich - 703958

Packaging
5, 25 g in glass bottle