基本情報
- CAS
21679-31-2- 標準SMILES
CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].[Cr+3]- InChIKey
JWORPXLMBPOPPU-LNTINUHCSA-K- 分子式
- C15H21CrO6
- 平均分子量
- 349.32 g/mol
- 単同位体質量
- 349.074318
概要
Chromium(III) acetylacetonate is a coordination complex of chromium. It is used in NMR spectroscopy as a relaxation agent. Chromium is a chemical element which has the symbol Cr and atomic number 24. It is found naturally occuring in rocks, animals, plants, and soil, and is usually mined as chromite ore. Chromium is most toxic in its +6 oxidation state (chromium(VI)) due to its greater ability to enter cells and higher redox potential. Trivalent chromium (chromium(III)) however, is biologically necessary for sugar and lipid metabolism in humans. (L17, L520)
名称と識別子
- 優先名称
- chromium(III) acetylacetonate
- IUPAC
- chromium(3+);tris((Z)-4-oxopent-2-en-2-olate)
- 現地名
- トリス(2,4-ペンタンジオナト)クロム(III)
- 英語名
- Chromium(III) acetylacetonate
- 分子式
- C15H21CrO6
- 分子量
- 349.32
名称と別名
Chromium(III) acetylacetonateChromium triacetylacetonateChromium tris(acetylacetonate)RefChem:1081538(3Z)-4-((bis((((2Z)-4-oxopent-2-en-2-yl)oxy))chromio)oxy)pent-3-en-2-oneChromium acetylacetonateTris(acetylacetonato)chromium(III)Chromic acetylacetonate21679-31-2DTXSID0051863C15H21CrO6Chromium (III) acetylacetonate
名称をさらに表示
トリス(2,4-ペンタンジオナト)クロム(III)クロム(III)アセチルアセトナートクロムトリアセチルアセトナートトリス（2,4-ペンタンジオナト）クロム（３）アセチルアセトンクロム(III)クロム(Ⅲ)アセチルアセトナートクロム(III) アセチルアセトナート2,4-ペンタンジオン酸クロム(III), 97%Cr(acac)3CHROMIUM(III) AA(CH3COCHCOCH3)3CrChromium(III) acetylAcetylacetone calciumChromiumpentanedionateAcetyl acetone chromium
Chromium(III) 2,4-pentanedionateSCHEMBL14864DTXCID8030421Tox21_303935AKOS025290372AKOS032949848NCGC00357174-01CAS-21679-31-2
物性
構造計算による物性
- 極性表面積
- 120 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 6
- 回転可能結合数
- 3
- 重原子数
- 22
- 形式電荷
- 0
- 複雑度
- 90.4
実験および物理化学的性質
Chemical ClassesMetals -> Chromium Compounds, Inorganic
Physical DescriptionPurple or red-violet solid; [Hawley] Insoluble in water; [MSDSonline]
物理化学的性質
- 融点
- 210 °C · 210 °C(lit.)
- 沸点
- 340 °C · 340 °C(lit.)
- 比重(密度)
- 1 · 1,35 g/cm3
- 蒸気圧
- 0 Pa · 0Pa at 20℃
- 闪点
- 200 °C · >200°C
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 11 g/リットル · 11g/リットル
- 外見
- 結晶性粉末、結晶、および/またはチャンク
- 比重
- 1.35 · 1.35
- 色
- 紫から栗色
- PH
- 6 · 6 (1g/l, H2O, 20℃)
- 水溶解度
- 11 g/L · 11g/L（20℃）
- BRN
- 4148971 · 4148971
- InChI
- 1S/3C5H8O2.Cr/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3/b3*4-3-;
- InChIKey
- JWORPXLMBPOPPU-LNTINUHCSA-K
- SMILES
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
This chemical does not meet GHS hazard criteria for 4.6% (3 of 65) of reports.
Warning
H315 (95.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 65 reports by companies from 8 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: Chromium, tris(2,4-pentanedionato-O,O')-, (OC-6-11)-
REACH registered substance: Chromium(III) 4-oxopent-2-ene-2-olate (EC: 244-526-0)
Chromium, tris(2,4-pentanedionato-.kappa.O,.kappa.O')-, (OC-6-11)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
The trivalent form of Cr is 500-1000 times less toxic than the hexavalent form. Organic Cr-containing complexes of toxicological importance have not been reported. [Nordberg, p. 718] CrIII compounds do not cause chrome ulcerations but may cause allergic dermatitis in workers with prior sensitization to CrVI compounds. [ILO Encyclo] CrIII is an essential trace mineral in the human diet. [ATSDR Case Studies] Stable under recommended storage conditions. May be harmful after ingestion, inhalation, or skin contact; May damage eyes; [MSDSonline] See Chromium.
Hazard Classes and CategoriesSkin Irrit. 2 (95.4%)
安全と保護具
Threshold Limit Values (TLV)0.003 [mg/m3], as Cr(III), inhalable particulate matter
化学と産業
薬理情報
Metabolism/Metabolites
Chromium is absorbed from oral, inhalation, or dermal exposure and distributes to nearly all tissues, with the highest concentrations found in kidney and liver. Bone is also a major storage site and may contribute to long-term retention. Hexavalent chromium's similarity to sulfate and chromate allow it to be transported into cells via sulfate transport mechanisms. Inside the cell, hexavalent chromium is reduced first to pentavalent chromium, then to trivalent chromium by many substances including ascorbate, glutathione, and nicotinamide adenine dinucleotide. Chromium is almost entirely excreted with the urine. (A12, L16)
用途と製造
Uses
Reduction of detonation of nitromethane; [Hawley]
Chromium(III) acetylacetonate is used in NMR spectroscopy as a relaxation agent. (L520)
General Manufacturing InformationChromium, tris(2,4-pentanedionato-.kappa.O2,.kappa.O4)-, (OC-6-11)-: ACTIVE
応用分野
使用Chromium(III) acetylacetonate may be used as an active site in the formation of redox systems for the fabrication of flow batteries. It may also be used as a precursor for chromium nitride based metallic coatings.
一般的な説明Chromium(III) acetylacetonate is an acidopentamminechromium (111) salt, which is a crystalline material that can be prepared by treatment of precipitated hydrous chromium(III) oxide with acetylacetone.
調製方法
純化方法Purify it by dissolving 6g in hot *C6H6 (20mL) and adding 75mL of pet ether slowly. Cool to room temperature then chill on ice, filter off and dry in air to give 2.9g. It also crystallises from EtOH. It is soluble in heptane, *C6H6, toluene and pentane-2,4-dione at 20-40o. It forms a 1:2 complex with CHCl3. [Fernelius & Blanch Inorg Synth V 130 1957, Steinbach & Burns J Am Chem Soc 80 1839 1958, Beilstein 1 H 782, 1 II 836, 1 IV 3673.]
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