基本情報
- 標準SMILES
CCCCCCCCCCCCCCCCCCBr- InChIKey
WSULSMOGMLRGKU-UHFFFAOYSA-N- 分子式
- C18H37Br
- 平均分子量
- 333.4 g/mol
- 単同位体質量
- 332.20786328
概要
1-Bromooctadecane has been reported in Vernonanthura patens with data available.
名称と識別子
- 優先名称
- 1-Bromooctadecane
- IUPAC
- 1-bromooctadecane
- 現地名
- 1-ブロモオクタデカン
- 英語名
- 1-Bromooctadecane
- 分子式
- C18H37Br
- 分子量
- 333.39
名称と別名
名称をさらに表示
データベース識別子
- CAS
112-89-0- PubChem CID
- 8218
- DTXSID
DTXSID8059423- UNII
- Z7M35JLL5U
- EC Number
- 204-013-4
- Nikkaji
- J379D
物性
構造計算による物性
- XLogP
- 10.3
- 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
- 16
- 重原子数
- 19
- 形式電荷
- 0
- 複雑度
- 145
実験および物理化学的性質
物理化学的性質
- 融点
- 25 · 25-30 °C(lit.)
- 沸点
- 214 · 214-216 °C12 mm Hg(lit.)
- 比重(密度)
- 0.976 g/mL · 0.976 g/mL at 25 °C(lit.)
- 屈折率
- 1.462 · 1.462-1.464
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 外見
- 低融点固体
- 比重
- 0.98 · 0.980 (20/4℃)
- 色
- 黄色
- 水溶解度
- 不溶性
- BRN
- 774145 · 774145
- Dielectric constant
- 3.5 · 3.5(30.0℃)
- InChI
- 1S/C18H37Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3
- InChIKey
- WSULSMOGMLRGKU-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCCCCCCCBr
- CAS データベース
- 112 · 112-89-0(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · Octadecane, 1-bromo-(112-89-0)
- EPAの化学物質情報
- 1 · Octadecane, 1-bromo- (112-89-0)
化学的性質
化学的特性It is a colorless or light yellow liquid, soluble in ethanol, ether, ethyl acetate, and petroleum ether, but insoluble in water. It decomposes when exposed to light and is used in organic synthesis.
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 0.8% (1 of 127) of reports.
Warning
H315 (98.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 127 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Status: Active Update: 11-09-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20869
Octadecane, 1-bromo-: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29033036
- risk_code
- 36/37/38
- 化審法
- (2)-67
- safety_code
- 22-24/25
- Hazard Classifications
- Asp. Tox. 1
- 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
使用1-Bromooctadecane was used in the synthesis of shortened single-walled carbon nanotubes (s-SWCNTs). It is utilized to prepare octadecane in the presence of sodium borohydride as a catalyst. It is involved as a raw material for the preparation of dimethyldistearylammonium bromide, which is a bentonite modifier.
調製方法
製造方法1-Bromooctadecane is synthesized by the reaction of stearyl alcohol with hydrogen bromide. The alcohol is heated to 100°C, dry hydrogen bromide is introduced, and the reaction temperature is maintained at 100-120°C until the solution no longer absorbs hydrogen bromide. The bromide is layered, the organic phase is washed with concentrated sulfuric acid, the bromide after the acid solution is separated and mixed with an equal volume of 90% methanol, washed with ammonia to make the bromide alkaline, then washed with 90% methanol, and anhydrous Dry calcium chloride. Finally, vacuum distillation, collecting 209-211 ℃ (1.33kPa) fraction is 1-bromooctadecane, and the yield is 90%.
純化方法Twice recrystallise bromooctadecane from the melt, then distil it under vacuum three times using the middle cut. Alternatively, wash the oil with aqueous Na2SO4, then conc H2SO4 (cool) and again with aqueous Na2SO4 and then fractionally distil it. [Meyer & Ried J Am Chem Soc 55 1574 1933, Hoffmann & Smyth J Am Chem Soc 72 171 1950, IR: LeFévre et al. Aust J Chem 12 743 1959, IR: Brini-Fritz Bull Soc Chim Fr 516 1957, Beilstein 1 IV 555.]
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