diphenylmethanone

• ChemBase ID: 1647
• Molecular Formular: C13H10O
• Molecular Mass: 182.2179
• Monoisotopic Mass: 182.07316494
• SMILES: O=C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
• InChIKey: RWCCWEUUXYIKHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylmethanone
• IUPAC Traditional name: benzophenone
• Synonyms: Benzophenone; Melting point standard 47-49°C; Mettler-Toledo® Calibration substance ME 18870, Benzophenone; Adjutan 6016; BLS 531; Darocur BP; Kayacure BP; Kayacure BP 100; Lowlite 24; NSC 8077; Runtecure 1020; Speedcure BP; α-Oxodiphenylmethane; α-Oxoditane; Diphenylmethanone; Phenyl ketone; Diphenyl ketone; Benzoylbenzene; Benzophenone; Benzophenone; 二苯甲酮; 熔点标准品 47-49°C; Mettler-Toledo® 校准物质 ME 18870，二苯甲酮; 二苯酮; 二苯甲酮

Database IDs

• CAS Number: 119-61-9
• EC Number: 204-337-6
• MDL Number: MFCD00003076
• Beilstein Number: 1238185
• Merck Index: 141098
• PubChem SID: 24868019; 24892133; 160965104; 24900871; 24886479; 24854394; 24866768; 46507784
• PubChem CID: 3102
• CHEBI ID: 41308
• CHEMBL: 90039
• Chemspider ID: 2991
• DrugBank ID: DB01878
• FEMA ID: 2134
• KEGG ID: C06354
• Unique Ingredient Identifier: 701M4TTV9O
• Wikipedia Title: Benzophenone
• Council of Europe Number: 166
• Flavis Number: 7.032

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4325988
• LogD (pH = 7.4): 3.4325988
• Log P: 3.4325988
• Molar Refractivity: 56.6335 cm^3
• Polarizability: 22.030884 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.03
• LOG S: -3.66
• Solubility (Water): 4.01e-02 g/l

PROPERTIES

Physical Property

• Solubility: 1 g/ 7.5 mL in ethanol; 1 g/ 6 mL in diethyl ether in organic solvents; Chloroform; Insoluble in water; Methanol
• Apperance: White solid; White to Off-White Solid
• Melting Point: 44-45°C; 45-49°C; 47-49 °C; 47-49 °C (±0.3°C); 47-49°C; 47-50°C; 47-51 °C(lit.); 48.5°C
• Boiling Point: 305 °C; 305 °C(lit.); 305.4°C; 305°C
• Flash Point: 138 °C; 138 °C; 138°C(280°F); 280.4 °F
• Density: 1.11 g/cm^3; 1.1108 g/ml; 1.111
• Vapor Pressure: 1 mm Hg at 108.2 °C; 1 mmHg ( 108 °C)
• Odor: Geranium-like
• Organoleptic: apricot; peach

Safety Information

• Storage Condition: 0°C, Protect from light; Refrigerator
• RTECS: DI9950000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077; UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 50/53; R:36/37/38
• Safety Statements: 57-60; 60-61; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• Main Hazard: Harmful (XN)
• NFPA704:
  

  1

  3

  0
• GHS Hazard statements: H400-H410-H303-H313; H410
• GHS Precautionary statements: P273-P312-P391-P501A; P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: -20°C
• Regulation Compliance: FCC; FDA 21 CFR (172.515); FDA 21 CFR (177.2600)

Pharmacology Properties

• Gene Information: rat ... Ar(24208)

Product Information

• Purity: ≥99%; ≥99.0%; ≥99.0% (GC); 99%
• Grade: analytical standard; for the calibration of the thermosystem 900; Kosher; NI; puriss.; purum; ReagentPlus®; SAJ first grade
• Packaging: ampule of 500 mg
• Shelf Life: (limited shelf life, expiry date on the certificate and label); (limited shelf life, expiry date on the label)
• Purified By: sublimation
• Quality: traceable to primary standards (LGC)
• Linear Formula: (C6H5)2CO

DETAILS

MP Biomedicals - 02190159

Crystalline

DrugBank - DB01878

• Drug Groups: experimental
• Description: Benzophenone is the organic compound. Substituted benzophenones such as oxybenzone and dioxybenzone are used in sunscreen.
• External Links: Wikipedia

Sigma Aldrich - 427551

Packaging
1, 10 g in poly bottle

Sigma Aldrich - W213403

Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in fiber drum

Sigma Aldrich - 73664

Legal Information
Mettler-Toledo is a registered trademark of Mettler-Toledo, Inc.

Sigma Aldrich - B9300

Packaging
1, 2 kg in poly bottle
25, 500 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 239852

Packaging
1, 50 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - B204980

It is used in the manufacturing of antihistamines, hypnotics, insecticides.

REFERENCES

• Wallace, W., et al.: Environ. Toxicol. Chem., 19, 962 (2000)
• Hayashi, T., et al.: Toxicol. Lett., 167, 1 (2000)
• Bechard, K., et al.: Aquat. Toxicol., 90, 310 (2000)
• For a review of the use of benzophenone as a triplet-sensitizer in photochemistry, see: Synthesis, 249 (1981).