2,3-difluorobenzoyl chloride

• ChemBase ID: 9097
• Molecular Formular: C7H3ClF2O
• Molecular Mass: 176.5479264
• Monoisotopic Mass: 175.98404884
• SMILES: c1cc(c(c(c1)C(=O)Cl)F)F
• Canonical SMILES: ClC(=O)c1cccc(c1F)F
• InChI: InChI=1S/C7H3ClF2O/c8-7(11)4-2-1-3-5(9)6(4)10/h1-3H
• InChIKey: CDCFERWURRNLLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluorobenzoyl chloride
• IUPAC Traditional name: 2,3-difluorobenzoyl chloride
• Synonyms: 2,3-Difluorobenzoyl chloride; 2,3-Difluorobenzoyl chloride; 3-(Chlorocarbonyl)-1,2-difluorobenzene; 2,3-Difluorobenzoyl chloride 98%; 2,3-二氟苯甲酰氯

Database IDs

• CAS Number: 18355-73-2
• MDL Number: MFCD00042499
• Beilstein Number: 2965225
• PubChem SID: 160972404; 24860099
• PubChem CID: 519549

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4495623
• LogD (pH = 7.4): 2.4495623
• Log P: 2.4495623
• Molar Refractivity: 37.6055 cm^3
• Polarizability: 13.684542 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 189-190°C; 190°C; 85-87 °C/14 mmHg(lit.)
• Flash Point: 195.8 °F; 90°C; 90°C(194°F); 91 °C
• Density: 1.423; 1.423 g/mL at 25 °C(lit.)
• Refractive Index: 1.514; 1.5143; n20/D 1.5143(lit.)

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Moisture Sensitive/Store under Argon; 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: 34; 34-36/37
• Safety Statements: 23-26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H227; H314-H335
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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%
• Linear Formula: F2C6H3COCl

DETAILS

Sigma Aldrich - 333069

Packaging
5 g in glass bottle