3-chloro-4-fluorobenzoyl chloride

• ChemBase ID: 7465
• Molecular Formular: C7H3Cl2FO
• Molecular Mass: 193.0025232
• Monoisotopic Mass: 191.9544983
• SMILES: c1c(c(cc(c1)C(=O)Cl)Cl)F
• Canonical SMILES: ClC(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C7H3Cl2FO/c8-5-3-4(7(9)11)1-2-6(5)10/h1-3H
• InChIKey: DLZUHSFUBZTBQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluorobenzoyl chloride
• IUPAC Traditional name: 3-chloro-4-fluorobenzoyl chloride
• Synonyms: 3-Chloro-4-fluorobenzoyl chloride; 3-Chloro-4-fluorobenzoyl chloride; 3-Chloro-4-fluorobenzoyl chloride 97%; 3-氯-4-氟苯甲酰氯

Database IDs

• CAS Number: 65055-17-6
• EC Number: 000-000-0
• MDL Number: MFCD00236215
• Beilstein Number: 6288904
• PubChem SID: 160970772
• PubChem CID: 2736548

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: 15.83323 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 222°C; 222°C
• Flash Point: >100°C
• Density: 1.46
• Refractive Index: 1.551; 1.5510

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; IRRITANT, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 98%