基本情報
- CAS
87-85-4- 標準SMILES
Cc1c(C)c(C)c(C)c(C)c1C- InChIKey
YUWFEBAXEOLKSG-UHFFFAOYSA-N- 分子式
- C12H18
- 平均分子量
- 162.27 g/mol
- 単同位体質量
- 162.14085057
概要
Hexamethylbenzene is a methylbenzene that is benzene in which all six hydrogens have been replaced by methyl groups.
名称と識別子
- 優先名称
- Hexamethylbenzene
- IUPAC
- 1,2,3,4,5,6-hexamethylbenzene
- 現地名
- ヘキサメチルベンゼン
- 英語名
- Hexamethylbenzene
- 分子式
- C12H18
- 分子量
- 162.27
名称と別名
HEXAMETHYLBENZENE87-85-4MelliteneBenzene, hexamethyl-1,2,3,4,5,6-HexamethylbenzeneBenzene, 1,2,3,4,5,6-hexamethyl-NSC-3838DTXSID3058957J8SD5741V8CHEBI:39001RefChem:146073DTXCID0048555
名称をさらに表示
ヘキサメチルベンゼンヘキサメチル-Dewar-ベンゼンメリテンメライテン1,2,3,4,5,6-ヘキサメチルベンゼンメリッテンhexamethyl-benzenbenzene,hexamethyl-MellitheneHexaMethylbenzHexanmethylbenzeneHexamethylbenzene>
201-777-0Hexamethyl benzeneHexamethylbenzolMFCD00008523EINECS 201-777-0Hexamethylbenzene, 99%WLN: 1R B1 C1 D1 E1 F1H0410
データベース識別子
- CAS
87-85-4- PubChem CID
- 6908
- DTXSID
DTXSID3058957- ChEMBL
CHEMBL16347- ChEBI
CHEBI:39001- UNII
- J8SD5741V8
物性
構造計算による物性
- XLogP
- 4.6
- 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
- 12
- 形式電荷
- 0
- 複雑度
- 91.6
実験および物理化学的性質
Chemical Classes
Other Classes -> Aromatic Hydrocarbons
Industrial compound
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP4.61
Vapor Pressure0.00086 [mmHg]
Physical DescriptionColorless solid; [Hawley] White crystalline powder with a yellow tint; [MSDSonline]
物理化学的性質
- 融点
- 164 · 164-166 °C (lit.)
- 沸点
- 264 °C · 264 °C (lit.)
- 比重(密度)
- 1 · 1,063 g/cm3
- 屈折率
- 1.4842 · 1.4842
- 闪点
- 265 °C · 265°C
- 貯蔵温度
- Store at room temperature
- 外見
- 結晶性粉末または結晶、針
- 色
- 白色～淡黄色
- 水溶解度
- 水に不溶
- 比熱容量
- 1.51 J/ · Cp(crystal): 1.51 J/(g·K), at 25℃
- BRN
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
H312 (75%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P261, P271, P273, P280, P302+P352, P304+P340, P317, P321, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationBenzene, hexamethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; Oral LD90 (rat) = 5 ml/kg; [MSDSonline]
Hazard Classes and CategoriesAcute Tox. 4 (75%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DA3200000
- hs_code
- 29029090
- safety_code
- 24/25
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
General Manufacturing InformationBenzene, 1,2,3,4,5,6-hexamethyl-: ACTIVE
応用分野
使用Hexamethylbenzene is used as pharmaceutical intermediates, in organic synthesis of compounds, as a solvent for He-NMR spectroscopy. Used as a ligand in organometallic chemistry. Reaction with dimethyldioxirane, gives the major product, an unusual oxepane triepoxide.
一般的な説明Hexamethylbenzene (HMB) is a methyl benzene derivative. Its overtone spectra in carbon tetrachloride solution shows doublet structure due to two types of configurationally inequivalent hydrogens. The heat of solution of crystalline HMB has been obtained at 25°C from which the heat of fusion has been deduced by extrapolation process. The internal motion of the methyl groups has been explained by empirical force field calculations. Polarized Raman spectra of HMB at room temperature have been analyzed.
調製方法
純化方法Sublime hexamethylbenzene, then crystallise it from abolute EtOH, *benzene, EtOH/*benzene or EtOH/cyclohexane. It has also been purified by zone melting. Dry it in a vacuum over P2O5. [Beilstein 5 H 450, 5 IV 1137.]
上流・下流製品情報
上流原料
下流製品
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…