diphenylmethanone

• ChemBase编号: 1647
• 分子式: C13H10O
• 平均质量: 182.2179
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: diphenylmethanone
• IUPAC传统名: benzophenone
• 别名: 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; 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

登记号

• CAS号: 119-61-9
• EC号: 204-337-6
• MDL号: MFCD00003076
• Beilstein号: 1238185
• 默克索引号: 141098
• PubChem SID: 24868019; 24892133; 160965104; 24900871; 24854394; 24866768; 24886479; 46507784
• PubChem CID: 3102
• CHEBI ID: 41308
• CHEMBL: 90039
• Chemspider ID: 2991
• DrugBank ID: DB01878
• FEMA编号: 2134
• KEGG ID: C06354
• 美国药典/FDA物质标识码: 701M4TTV9O
• 维基百科标题: Benzophenone
• 欧洲委员会编号: 166
• Flavis Number: 7.032

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.4325988
• LogD (pH = 7.4): 3.4325988
• Log P: 3.4325988
• 摩尔折射率: 56.6335 cm^3
• 极化性: 22.030884 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.03
• LOG S: -3.66
• 溶解度: 4.01e-02 g/l

分子性质

理化性质

• 溶解度: 1 g/ 7.5 mL in ethanol; 1 g/ 6 mL in diethyl ether in organic solvents; Chloroform; Insoluble in water; Methanol
• 外观: White solid; White to Off-White Solid
• 熔点: 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
• 沸点: 305 °C; 305 °C(lit.); 305.4°C; 305°C
• 闪点: 138 °C; 138 °C; 138°C(280°F); 280.4 °F
• 密度: 1.11 g/cm^3; 1.1108 g/ml; 1.111
• 蒸汽压: 1 mm Hg at 108.2 °C; 1 mmHg ( 108 °C)
• 气味: Geranium-like
• 感官: apricot; peach

安全信息

• 保存条件: 0°C, Protect from light; Refrigerator
• RTECS编号: DI9950000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 3077; UN3077
• 德国WGK号: 2
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 50/53; R:36/37/38
• 安全公开号: 57-60; 60-61; S:20-25-26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS09
• GHS警示词: Warning
• 主要危害: Harmful (XN)
• NFPA704:
  

  1

  3

  0
• GHS危险声明: H400-H410-H303-H313; H410
• GHS警示性声明: P273-P312-P391-P501A; P273-P501
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• 保存温度: -20°C
• Regulation Compliance: FCC; FDA 21 CFR (172.515); FDA 21 CFR (177.2600)

药理学性质

• 相关基因信息: rat ... Ar(24208)

产品相关信息

• 纯度: ≥99%; ≥99.0%; ≥99.0% (GC); 99%
• 级别: analytical standard; for the calibration of the thermosystem 900; Kosher; NI; puriss.; purum; ReagentPlus®; SAJ first grade
• 包装: ampule of 500 mg
• 有效期: (limited shelf life, expiry date on the certificate and label); (limited shelf life, expiry date on the label)
• 提纯方法: sublimation
• 品质说明: traceable to primary standards (LGC)
• 线性分子式: (C6H5)2CO

详细说明

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

包装
1, 10 g in poly bottle

Sigma Aldrich - W213403

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

Sigma Aldrich - 73664

法律信息
Mettler-Toledo 注册商标 Mettler-Toledo, Inc.

Sigma Aldrich - B9300

包装
1, 2 kg in poly bottle
25, 500 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 239852

包装
1, 50 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - B204980

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

参考文献

• 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).