5-chloro-2-fluorobenzoyl chloride

• ChemBase ID: 7157
• Molecular Formular: C7H3Cl2FO
• Molecular Mass: 193.0025232
• Monoisotopic Mass: 191.9544983
• SMILES: c1(ccc(c(c1)C(=O)Cl)F)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)Cl)F
• InChI: InChI=1S/C7H3Cl2FO/c8-4-1-2-6(10)5(3-4)7(9)11/h1-3H
• InChIKey: VWGAATKTEAKOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-fluorobenzoyl chloride
• IUPAC Traditional name: 5-chloro-2-fluorobenzoyl chloride
• Synonyms: 5-Chloro-2-fluorobenzoyl chloride 97%; 5-Chloro-2-fluorobenzoyl chloride; 5-Chloro-2-fluorobenzoyl chloride; 5-氯-2-氟苯甲酰氯

Database IDs

• CAS Number: 394-29-6
• EC Number: 000-000-0
• MDL Number: MFCD01631433
• Beilstein Number: 3247304
• PubChem SID: 160970464; 24878122
• PubChem CID: 2773604

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: 15.807929 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-104°C/15mm; 103-104°C/15mm; 217-218 °C(lit.)
• Flash Point: >110°C; >110°C(230°F); 100 °C; 212 °F
• Density: 1.459; 1.459 g/mL at 25 °C(lit.)
• Refractive Index: 1.553; 1.5530; n20/D 1.5545(lit.)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-27-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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 3

Product Information

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

DETAILS

Sigma Aldrich - 535974

Packaging
1, 5 mL in glass bottle