4-fluorobenzoyl chloride

• ChemBase ID: 138939
• Molecular Formular: C7H4ClFO
• Molecular Mass: 159.55011804
• Monoisotopic Mass: 158.99682549
• SMILES: c1cc(ccc1[13C](=O)Cl)F
• Canonical SMILES: Cl[13C](=O)c1ccc(cc1)F
• InChI: InChI=1S/C7H4ClFO/c8-7(10)5-1-3-6(9)4-2-5/h1-4H/i7+1
• InChIKey: CZKLEJHVLCMVQR-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzoyl chloride
• IUPAC Traditional name: benzoyl chloride, 4-fluoro-
• Synonyms: 4-Fluorobenzoyl-(carbonyl-13C) chloride; 4-氟苯甲酰-羰基-13C 氯化物

Database IDs

• CAS Number: 91742-47-1
• MDL Number: MFCD00000685
• PubChem SID: 162233190; 24857547
• PubChem CID: 16211856

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

• Flash Point: 179.6 °F; 82 °C
• Density: 1.35 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5316(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 7/9-26-27-36/37/39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3265 8/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 159.54 by atom % calculation
• Linear Formula: FC6H413COCl

DETAILS

Sigma Aldrich - 291935

Packaging
250 mg in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.