4,4'-Dichlorobenzophenone (HCID 7034)

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 Å²
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 Å² [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
安定性: 安定。強力な酸化剤とは相容れない。
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
SMILES: C(C1=CC=C(Cl)C=C1)(C1=CC=C(Cl)C=C1)=O
CAS データベース: 90 · 90-98-2(CAS DataBase Reference)
NISTの化学物質情報: p-Dichlorobenzophenone(90-98-2)
EPAの化学物質情報: Methanone, bis(4-chlorophenyl)- (90-98-2)

化学的性質

化学的特性faintly yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

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 · 2 件

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 · 4 件

0.009

SCREEN Current

0.09

PPRTV Current

USGS Health-Based Screening Levels for Evaluating Water-Quality · 3 件

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 · 4 件

4,4\'-Dichlorobenzophenone

PDF Document

Inadequate information to assess carcinogenic potential

2009

Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 · 6 件

5.70e+02

7.40e+03

7.80e+01

7.50e+01

4.70e-01

9.00e-03

Hazard Quotient Level 3 or Cancer Risk Level 1E-04 · 6 件

1.70e+03

2.20e+04

2.30e+02

7.50e+01

9.00e-03

Volatile

安全データ

wgk: 3
tsca: TSCA listed
rtecs: DJ0525000
hs_code: 29147000
risk_code: 36/37/38
化審法: (4)-128
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-24/25-36-26
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationMethanone, bis(4-chlorophenyl)-: ACTIVE

応用分野 · 2 件

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 · 2 件

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.]