bis(4-chlorophenyl)methanone

• ChemBase ID: 89441
• Molecular Formular: C13H8Cl2O
• Molecular Mass: 251.10802
• Monoisotopic Mass: 249.99522024
• SMILES: O=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H
• InChIKey: OKISUZLXOYGIFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-chlorophenyl)methanone
• IUPAC Traditional name: 4,4'-dichlorobenzophenone
• Synonyms: 4,4'-Dichlorobenzophenone; 4,4′-Dichlorobenzophenone; 4,4′-DBP; 4,4′-DBP; 4,4′-Dichlorobenzophenone; Bis(4-chlorophenyl)methanone; 4,4'-Dichlorobenzophenone 98%; bis(4-chlorophenyl)methanone; 4,4'-Dichlorobenzophenone; 4,4'-二氯二苯甲酮; 4,4'-二氯二苯甲酮; 4,4'-二氯苯甲酮

Database IDs

• CAS Number: 90-98-2
• EC Number: 202-030-1
• MDL Number: MFCD00000623
• Beilstein Number: 643345
• PubChem SID: 24868899; 24847144; 162076321; 24897402
• PubChem CID: 7034
• Chemspider ID: 6767
• KEGG ID: C06643
• Wikipedia Title: 4,4'-Dichlorobenzophenone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6406884
• LogD (pH = 7.4): 4.6406884
• Log P: 4.6406884
• Molar Refractivity: 66.2431 cm^3
• Polarizability: 25.710846 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-146 °C(lit.); 144-146°C; 144-147 °C; 145 - 146°C; 146-145°C
• Boiling Point: 352-354°C; 353 °C; 353 °C(lit.); 353°C
• Hydrophobicity(logP): 4.708

Safety Information

• Storage Warning: Irritant
• RTECS: DJ0525000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 99%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Linear Formula: (ClC6H4)2CO

DETAILS

Sigma Aldrich - 113700

Packaging
25 g in poly bottle

Sigma Aldrich - 45421

Legal Information
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