1-[4-chloro(2H4)phenyl]ethan-1-one

• ChemBase ID: 138529
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: c1cc(ccc1C(=O)C)Cl
• Canonical SMILES: CC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
• InChIKey: BUZYGTVTZYSBCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro(^2H₄)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-chloro(^2H₄)phenyl]ethanone
• Synonyms: 4′-Chloroacetophenone-2′,3′,5′,6′-d4; 对氯苯乙酮-2′,3′,5′,6′-d4

Database IDs

• CAS Number: 284474-50-6
• MDL Number: MFCD00084129
• PubChem SID: 162232784; 24872659
• PubChem CID: 16213516

CALCULATED PROPERTIES

• Acid pKa: 16.056456
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.134938
• LogD (pH = 7.4): 2.134938
• Log P: 2.134938
• Molar Refractivity: 41.2656 cm^3
• Polarizability: 15.9399395 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 14-18 °C(lit.)
• Boiling Point: 232 °C(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 1.192 g/mL at 25 °C
• Refractive Index: n20/D 1.5549(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3416
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 22-26-37/38-41
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H330-H335
• GHS Precautionary statements: P260-P280-P284-P305 + P351 + P338-P310
• RID/ADR: UN 3416 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 158.54 by atom % calculation
• Linear Formula: ClC6D4COCH3

DETAILS

Sigma Aldrich - 491527

Packaging
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.