1-Bromooctane (HCID 8140)

名称と識別子

優先名称: 1-Bromooctane
IUPAC: 1-bromooctane
現地名: 1-ブロモオクタン
英語名: 1-Bromooctane
分子式: C8H17Br
分子量: 193.12

名称と別名

1-Bromooctane111-83-1n-Octyl bromideOctyl bromide1-OctylbromideOctane, 1-bromo-1-Bromo-octanebromooctanen-octylbromide1-octyl bromideMFCD00000276DTXSID3021938

名称をさらに表示

1-ブロモオクタンオクチルブロミド8-ブロモオクタン臭化n-オクチルn-オクチルブロミド臭化オクチル臭化 n-オクチル(1-ブロモオクタン)1‐ブロモオクタン1-bromoctane1-BromoctanCaprylbromideOctoicbromide1-bromo-octan

Q382HPC6LC1-?Bromooctane(Octyl Bromide)NSC-9821Octane, bromo-1219803-37-88-bromooctane1-Bromo octaneNSC 9821

データベース識別子

CAS: 111-83-1
PubChem CID: 8140
DTXSID: DTXSID3021938
ChEMBL: CHEMBL156047
UNII: Q382HPC6LC
EC Number: 203-912-9
Nikkaji: J1.989E

物性

構造計算による物性

XLogP: 4.9
極性表面積: 0 Å²
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: 6
重原子数: 9
形式電荷: 0
複雑度: 43

実験および物理化学的性質

Density1.11 @25 °C

Boiling Point201.5 °C @760 [mm Hg]

Melting Point-55 °C

Vapor Pressure0.34 [mmHg]

Physical DescriptionColorless liquid; [Merck Index]

Kovats Retention Index · 3 件

1138；1118；1119；1121；1122；1124；1126；1129；1130；1132；1133；1133；1132.5；1132

1136.2；1119；1142；1132

1368；1373；1351；1364；1365；1385

物理化学的性質

融点: -55 °C · -55 °C
沸点: 201 °C · 201 °C (lit.)
比重(密度): 1.118 g/mL · 1.118 g/mL at 25 °C (lit.)
蒸気密度: 6.7 · 6.7 (vs air)
蒸気圧: 0.34 mm · 0.34 mm Hg ( 25 °C)
屈折率: 20 · n20/D 1.452(lit.)
闪点: 173 °F · 173 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 不溶性
外見: 液体
色: 無色透明～黄褐色
水溶解度: 不溶性
Merck: 14 · 14,6764
BRN: 1733136 · 1733136
Henry's Law Constant: 1.7 · 1.7×10-4 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
Dielectric constant: 5 · 5.0(Ambient)
InChI: 1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
InChIKey: VMKOFRJSULQZRM-UHFFFAOYSA-N
SMILES: CCCCCCCCBr
CAS データベース: 111 · 111-83-1(CAS DataBase Reference)
NISTの化学物質情報: 1 · Octane, 1-bromo-(111-83-1)
EPAの化学物質情報: 1 · Octane, 1-bromo- (111-83-1)

化学的性質

化学的特性clear colourless to yellow-brown liquid. insoluble in water, miscible with ethanol and ether.

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H400 (98.8%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (95.7%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 163 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 3 件

Chemical: Octane, 1-bromo-

Status: Active Update: 15-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/17679

Octane, 1-bromo-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryOral LD50 (rat) = 4,490 uL/kg; [RTECS] May cause irritation; [Sigma-Aldrich MSDS] See 1-Bromohexane.

Hazard Classes and CategoriesAquatic Acute 1 (98.8%)；Aquatic Chronic 1 (95.7%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

15 [mg/m3]

170 [mg/m3]

990 [mg/m3]

法規制情報

Regulatory Information · 3 件

Chemical: Octane, 1-bromo-

Status: Active Update: 15-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/17679

Octane, 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
rtecs: RG8575000
ridadr: UN3082 - class 9 - PG 3 - DOT NA1993 - Environmentally hazardous substances, liquid, n.o.s. HI: all (not BR)
毒性: LD50 orally in rats: 4.49 ml/kg (Smyth)
hs_code: 29033036
risk_code: 36/37/38-50/53
化審法: (2)-67
消防法: 危-4-3-III
hazard_code: N
safety_code: 23-24/25-61-60
hazard_class: 9
packing_group: III
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

UsesUsed in organic syntheses; [Merck Index]

General Manufacturing InformationOctane, 1-bromo-: ACTIVE

応用分野 · 2 件

用途有機合成の中間体。オクチル基の導入に使用する。

使用1-Bromooctane is used in organic synthesis. It is also used as an extraction solvent in the determination of volatile organic compounds present in water samples. Further, it is used in the preparation of quaternary ammonium chloride-modified poly(propylenimine) dendrimers.

調製方法 · 3 件

製造方法1-Bromooctane is prepared by reacting octanol with hydrobromic acid. After the sodium bromide was completely dissolved with sulfuric acid, n-octanol was added, heated to reflux for 7-8 hours, cooled and diluted with water, the organic phase was separated, washed with water, concentrated sulfuric acid, water, and 10% sodium carbonate solution in turn, and washed with anhydrous sulfuric acid. Sodium dry. Distillation of 196-200°C, or 91-93°C (2.93kPa) fraction, is the finished product of 1-bromooctane. The yield is over 90%.

合成方法1-オクタノールに臭化水素酸を作用させる，または1-オクタノールに三臭化リンを作用させて合成する

純化方法Shake the bromide with H2SO4, wash it with water, dry with K2CO3 and fractionally distil it. [Beilstein 1 IV 422.]

上流・下流製品情報

上流原料

下流製品

3′,4′-(ジオクチルオキシ)ベンズアルデヒド 1-オクタンスルホン酸ナトリウム 2-メチルフェニルボロン酸 p-オクチルベンズアルデヒド 1-オクタンチオール n-オクチルエーテル 2-ヘキシルデカン酸 1-オクタンスルホン酸ナトリウム一水和物 N,N-ジメチル-n-オクチルアミントリ-n-オクチルホスフィンオチロニウムブロミド 1-n-オクチル-2-ピロリドン

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1-ブロモオクタン

基本情報