基本情報
- CAS
626-39-1- 標準SMILES
Brc1cc(Br)cc(Br)c1- InChIKey
YWDUZLFWHVQCHY-UHFFFAOYSA-N- 分子式
- C6H3Br3
- 平均分子量
- 314.8 g/mol
- 単同位体質量
- 311.7784864
名称と識別子
- 優先名称
- 1,3,5-Tribromobenzene
- IUPAC
- 1,3,5-tribromobenzene
- 現地名
- 1,3,5-トリブロモベンゼン
- 英語名
- 1,3,5-Tribromobenzene
- 分子式
- C6H3Br3
- 分子量
- 314.8
名称と別名
名称をさらに表示
データベース識別子
- CAS
626-39-1- PubChem CID
- 12279
- DTXSID
DTXSID3052307- UNII
- O3TD0U1OAQ
- EC Number
- 210-947-3
- Nikkaji
- J3.310C
物性
構造計算による物性
- XLogP
- 4.5
- 極性表面積
- 0 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 0
- 回転可能結合数
- 0
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 63.3
実験および物理化学的性質
物理化学的性質
- 融点
- 117 · 117-121 °C (lit.)
- 沸点
- 271 °C · 271 °C (lit.)
- 比重(密度)
- 2.3515 · 2.3515 (estimate)
- 屈折率
- 1.634 · 1.6340 (estimate)
- 闪点
- 271 °C · 271°C
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 溶解性
- ベンゼン、クロロホルム、エーテルに可溶 (Weast, 1986)
- 外見
- 粉
- 色
- ほぼ白から橙褐色
- 水溶解度
- 熱エタノール、酢酸に可溶。水に不溶。
- BRN
- 1858917 · 1858917
- Henry's Law Constant
- 1.3 · 1.3×10-2 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- InChI
- 1S/C6H3Br3/c7-4-1-5(8)3-6(9)2-4/h1-3H
- InChIKey
- YWDUZLFWHVQCHY-UHFFFAOYSA-N
- SMILES
- Brc1cc(Br)cc(Br)c1
- CAS データベース
- 626 · 626-39-1(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · Benzene, 1,3,5-tribromo-(626-39-1)
- EPAの化学物質情報
- 1 · 1,3,5-Tribromobenzene (626-39-1)
化学的性質
化学的特性Lump powder; Vapour pressure of 1,3,5-tribromobenzene between 295 and 389 K (solid) and 397 and 410 K (liquid). The enthalpies of sublimation and vaporisation were derived from the relationship between vapour pressure and temperature: ΔH°SUB(334.78 K) = 83.54 ± 2 kJ/mol and ΔH°vap(403.23 K) = 58.68 ± 1.5 kJ/mol.
安全と法規制
GHS分類
GHS Classification
Warning
H315 (17%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, 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 53 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
Hazard Traits - Bioaccumulation; Environmental Persistence
1,3,5-tribromobenzene: 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.
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DC1957200
- hs_code
- 29036990
- risk_code
- 36/37/38-53
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26
- Hazard Classifications
- Aquatic Chronic 4
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
用途有機合成原料。
使用1,3,5-Tribromobenzene, is a reagent that can be used in the preparation of different inhibitors. It is also a substituted Bromobenzene, a general reagent in palladium-catalyzed reactions and in the synthesis of Grignard reagents.
一般的な説明1,3,5-Tribromobenzene(TBB) acts as internal standard during derivatization step in determination of cyanide in human plasma and urine by gas chromatography-mass spectrometry. TBB forms molecular complexes of 1:2 stoichiometry with [60]-and [70] fullerenes. TBB reacts with perfluoroalkenylzinc reagent in the presence of Pd(Ph3)4 catalyst to yield a novel trifunctional monomer 1,3,5-tris(α, β, β-trifluorovinyl)benzene.
調製方法
純化方法Crystallise it from glacial acetic acid/water (4:1), then wash with chilled EtOH and dry in air. [Beilstein 5 H 213, 5 IV 685.]
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