4,4'-ジクロロベンゾフェノン
4,4'-Dichlorobenzophenone
基本情報
- CAS
90-98-2- 標準SMILES
O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1- InChIKey
OKISUZLXOYGIFP-UHFFFAOYSA-N- 分子式
- C13H8Cl2O
- 平均分子量
- 251.1 g/mol
- 単同位体質量
- 249.99522024
概要
4-4-Dichlorobenzophenone is a member of benzophenones.
名称と識別子
- 優先名称
- 4,4'-Dichlorobenzophenone
- IUPAC
- bis(4-chlorophenyl)methanone
- 現地名
- 4,4'-ジクロロベンゾフェノン
- 英語名
- 4,4'-Dichlorobenzophenone
- 分子式
- C13H8Cl2O
- 分子量
- 251.11
名称と別名
4,4'-Dichlorobenzophenone90-98-2Methanone, bis(4-chlorophenyl)-Benzophenone, 4,4'-dichloro-DTXSID30376263MTL0YC2Q5DTXCID1017626NSC-8787RefChem:96242202-030-1Bis(4-chlorophenyl)methanoneDCBP
名称をさらに表示
4,4'-ジクロロベンゾフェノンビス(4-クロロフェニル)メタノンDBP【分解生成物】ジ(p-クロロフェニル)ケトンビス(4-クロロフェニル)ケトン4,4'-カルボニルビス(クロロベンゼン)4，4’－ジクロロベンゾフェノン4，4’ジクロロベンゾフェノン4,4'-ジクロロベンゾフェノン 塩化物4,4′-ジクロロベンゾフェノン4,4′-ジクロロベンゾフェノン標準品ビス-p-クロロフェニル ケトン4,4′‐ジクロロベンゾフェノン4,4′‐ジクロロベンゾフェノン標準品4,4'-ジクロロベンゾフェノン 4,4'-DBPDCBP標準品4,4′-カルボニルビス(クロロベンゼン)4'-DBPusafdo-44,4'-DBP4,4'-DCBPAKOS 941894,4'-DichLDCBP Standard4.4'-Dichlorob4,4'-Dichlorobenzoph
Bis(4-chlorophenyl) ketone4,4-DICHLOROBENZOPHENONEDi(p-chlorophenyl)ketoneUSAF DO-4MFCD00000623Di(4-chlorophenyl)ketoneBis(p-chlorophenyl)ketoneP,P'-DICHLOROBENZOPHENONE
データベース識別子
- CAS
90-98-2- PubChem CID
- 7034
- DTXSID
DTXSID3037626- ChEMBL
CHEMBL1870191- ChEBI
CHEBI:194706- UNII
- 3MTL0YC2Q5
- EC Number
- 202-030-1
- Nikkaji
- J39.679F
物性
構造計算による物性
- XLogP
- 4.9
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 2
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 214
実験および物理化学的性質
Chemical ClassesOther Classes -> Benzophenones
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
PesticidesPesticide degradation product
Physical DescriptionWhite or off-white crystalline powder; [Alfa Aesar MSDS]
Collision Cross Section148.55 Ų [M]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]
物理化学的性質
- 融点
- 144 · 144-146 °C (lit.)
- 沸点
- 353 °C · 353 °C (lit.)
- 比重(密度)
- 1 · 1,45 g/cm3
- 屈折率
- 1.5555 · 1.5555 (estimate)
- 闪点
- 352 · 352-354°C
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- 熱アセトンに可溶。
- 外見
- powder to crystal
- 色
- White to Light yellow
- BRN
- 643345 · 643345
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (86.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 37 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Methanone, bis(4-chlorophenyl)-
Methanone, bis(4-chlorophenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryIntraperitoneal LD50 (mouse) = 200 mg/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (86.5%)
毒性情報
RAIS Toxicity Values
0.009
SCREEN Current
0.09
PPRTV Current
USGS Health-Based Screening Levels for Evaluating Water-Quality
4,4'-Dichlorobenzophenone
Pesticide degradation product
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
EPA Provisional Peer-Reviewed Toxicity Values
化学と産業
用途と製造
General Manufacturing InformationMethanone, bis(4-chlorophenyl)-: ACTIVE
応用分野
使用4,4'-Dichlorobenzophenone is used as pharmaceutical intermediates. It is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and dyestuffs. Bisaminonitrile was polymerized with 4,4'-dichlorobenzophenone using NaH as base.
一般的な説明4,4′-Dichlorobenzophenone (DBP) is a metabolite obtained when one strain of ectomycorrhizal fungi, Xerocomus chrysenteron, degrades 1,1,1-trichloro-2,2-bis(4-chlorophe-nyl) ethane (DDT).
調製方法
製造方法4,4'-Dichlorobenzophenone is prepared by the acylation of chlorobenzene with 4-chlorobenzoyl chloride. The conversion is typically conducted in the presence of an aluminium chloride catalyst in a petroleum ether solvent.ClC6H5C(O)Cl + C6H5Cl → (ClC6H4)2CO + HCl
純化方法Recrystallise it from EtOH [Wagner et al. J Am Chem Soc 108 7727 1986]. The semicarbazone has m 192-193o (from H2O). [Beilstein 7 H 420, 7 I 228, 7 II 359, 7 III 2076, 7 IV 1376.]
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