3-chloro-2-fluorobenzoyl chloride

• ChemBase ID: 7156
• Molecular Formular: C7H3Cl2FO
• Molecular Mass: 193.0025232
• Monoisotopic Mass: 191.9544983
• SMILES: c1cc(c(c(c1)C(=O)Cl)F)Cl
• Canonical SMILES: ClC(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C7H3Cl2FO/c8-5-3-1-2-4(6(5)10)7(9)11/h1-3H
• InChIKey: VBYJOUAMJITBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluorobenzoyl chloride
• IUPAC Traditional name: 3-chloro-2-fluorobenzoyl chloride
• Synonyms: 3-Chloro-2-fluorobenzoyl chloride; 3-Chloro-2-fluorobenzoyl chloride; 3-Chloro-2-fluorobenzoyl chloride 97%; 3-氯-2-氟苯甲酰氯

Database IDs

• CAS Number: 85345-76-2
• EC Number: 000-000-0
• MDL Number: MFCD01631548
• PubChem SID: 24878407; 160970463
• PubChem CID: 2773598

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: 15.835765 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 202-203 °C(lit.); 202-203°C; 202-203°C
• Flash Point: 129.2 °F; 54 °C; 54°C; 54°C(130°F)
• Density: 1.451; 1.451 g/mL at 25 °C(lit.)
• Refractive Index: 1.5547; n20/D 1.5370(lit.)

Safety Information

• Storage Warning: CORROSIVE; Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-34; 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-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 2920 8/PG 2

Product Information

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

DETAILS

Sigma Aldrich - 539554

Packaging
1 g in glass bottle