1-(4-chlorophenyl)-2-phenylethan-1-one

• ChemBase ID: 89291
• Molecular Formular: C14H11ClO
• Molecular Mass: 230.68954
• Monoisotopic Mass: 230.04984265
• SMILES: O=C(c1ccc(cc1)Cl)Cc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C14H11ClO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: DXVALSKCLLBZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-phenylethanone
• Synonyms: 4-Chlorodeoxybenzoin; 4′-Chloro-2-phenylacetophenone; 1-(4-Chlorophenyl)-2-phenylethan-1-one; Benzyl 4-chlorophenyl ketone; 4'-Chloro-2-phenylacetophenone; Benzyl 4-chlorophenyl ketone; 4'-Chloro-2-phenylacetophenone; Benzyl 4-chlorophenyl ketone; 4-氯苯基苄基酮; 4′-氯-2-苯基苯乙酮; 苄基 4-氯苯基甲酮

Database IDs

• CAS Number: 1889-71-0
• MDL Number: MFCD00016342
• Beilstein Number: 976443
• PubChem SID: 24882412; 162076172
• PubChem CID: 233840

CALCULATED PROPERTIES

• Acid pKa: 15.411675
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9692779
• LogD (pH = 7.4): 3.9692779
• Log P: 3.9692779
• Molar Refractivity: 65.9875 cm^3
• Polarizability: 25.524038 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-107 °C(lit.); 103-107°C; 103-107°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-43-51/53
• Safety Statements: 26-39-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C14H11ClO

DETAILS

Sigma Aldrich - 631345

Packaging
5, 25 g in glass bottle