4-fluorobenzoyl chloride

• ChemBase ID: 7976
• Molecular Formular: C7H4ClFO
• Molecular Mass: 158.5574632
• Monoisotopic Mass: 157.99347065
• SMILES: c1c(ccc(c1)C(=O)Cl)F
• Canonical SMILES: ClC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C7H4ClFO/c8-7(10)5-1-3-6(9)4-2-5/h1-4H
• InChIKey: CZKLEJHVLCMVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzoyl chloride
• IUPAC Traditional name: benzoyl chloride, 4-fluoro-
• Synonyms: 4-Fluorobenzoyl chloride; 4-Fluorobenzoyl chloride 98%; 4-Fluorobenzoyl chloride; 对氟苯甲酰氯; 4-氟苯甲酰氯

Database IDs

• CAS Number: 403-43-0
• EC Number: 206-961-4
• MDL Number: MFCD00000684
• Beilstein Number: 386215
• PubChem SID: 24847304; 160971283; 24870423
• PubChem CID: 67879

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3068602
• LogD (pH = 7.4): 2.3068602
• Log P: 2.3068602
• Molar Refractivity: 37.3891 cm^3
• Polarizability: 13.834968 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10-12 °C(lit.); 10-12°C; 10-12°C; 9°C
• Boiling Point: 193°C; 82 °C/20 mmHg(lit.); 82°C/20mm
• Flash Point: 179.6 °F; 82 °C; 82°C; 82°C(179°F)
• Density: 1.326; 1.342; 1.342 g/mL at 25 °C(lit.)
• Refractive Index: 1.5309; 1.531; 1.5320; n20/D 1.532; n20/D 1.532(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; LACHRYMATOR, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3094
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-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: ≥97.0% (HPLC); 95%; 98%
• Grade: purum
• Linear Formula: FC6H4COCl

DETAILS

Sigma Aldrich - 119946

Packaging
5, 25, 100 g in glass bottle