1,3-diphenylpropan-2-one

• ChemBase ID: 108639
• Molecular Formular: C15H14O
• Molecular Mass: 210.27106
• Monoisotopic Mass: 210.10446507
• SMILES: O=C(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C15H14O/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: YFKBXYGUSOXJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diphenylpropan-2-one
• IUPAC Traditional name: dibenzyl ketone
• Synonyms: DIBENZYL KETONE; 1,3-Diphenylacetone; Dibenzyl ketone; 1,3-Diphenyl-2-propanone; 1,3-Diphenyl-2-propanone; 1,3-Diphenylacetone; 1,3-二苯基丙酮; 二苄基甲酮; 1,3-二苯基-2-丙酮; 1,3-联苯基丙酮

Database IDs

• CAS Number: 102-04-5
• EC Number: 203-000-0
• MDL Number: MFCD00004795
• Beilstein Number: 974767
• PubChem SID: 24893606; 162094495; 24860503; 24901045
• PubChem CID: 7593
• Chemspider ID: 21105887
• FEMA ID: 2397
• Wikipedia Title: Dibenzyl_ketone
• Council of Europe Number: 2054
• Flavis Number: 7.086

CALCULATED PROPERTIES

• Acid pKa: 15.090066
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7749596
• LogD (pH = 7.4): 3.7749593
• Log P: 3.7749596
• Molar Refractivity: 65.6386 cm^3
• Polarizability: 25.574518 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow solid
• Melting Point: 32-34 °C; 32-34 °C(lit.); 32–34 °C; 32-36°C
• Boiling Point: 330 °C(lit.); 330 °C; 330°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F; 149.4 °C
• Density: 1.04; 1.069 g/cm^3
• Organoleptic: plastic; seedy

Safety Information

• RTECS: EC2030000; UC2010030
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)
• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); ≥99%; 98+%
• Grade: FG; Halal; Kosher; purum
• Linear Formula: (C6H5CH2)2CO

DETAILS

MP Biomedicals - 05208157

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W239704

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

Sigma Aldrich - D204609

Packaging
25, 100 g in poly bottle