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1-ブロモヘキサン

1-Bromohexane

HCID 8101
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印刷プレビュー
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
111-25-1
標準SMILES
CCCCCCBr
InChIKey
MNDIARAMWBIKFW-UHFFFAOYSA-N
分子式
C6H13Br
平均分子量
165.07 g/mol
単同位体質量
164.02006

概要

1-Bromohexane is an organobromide compound. It is used to manufacture pharmaceuticals and organic chemicals. Bromine is a halogen element with the symbol Br and atomic number 35. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock. (L625, L684)

名称と識別子

優先名称
1-Bromohexane
IUPAC
1-bromohexane
現地名
1-ブロモヘキサン
英語名
1-Bromohexane
分子式
C6H13Br
分子量
165.07

名称と別名

1-BROMOHEXANE111-25-1Hexyl bromiden-Hexyl bromideBromohexane1-Hexyl bromideHexane, 1-bromo-DTXSID4021929WVA0FAX7GANSC-71206DTXCID101929RefChem:75167
名称をさらに表示
1-ブロモヘキサンヘキシルブロミド臭化n-ヘキシル6-ブロモヘキサン臭化ヘキシルn-ヘキシルブロミドN-ヘキシルブロマイドnヘキシルブロマイド臭化 n-ヘキシル1‐ブロモヘキサン1-ブロモヘキサン, 99%N-BROMOHEXANEHexylbromid1-Bromohexane 98% For Synthesis1-Bromhexan1-bromo-hexanJACS-111-25-1
203-850-2Pentane, bromomethyl-6-bromohexane1-bromo-hexane1-bromohexan1-bromo-n-hexaneMFCD000002711-BroMohexane--d2

データベース識別子

CAS
111-25-1
PubChem CID
8101
DTXSID
DTXSID4021929
ChEMBL
CHEMBL3187491
UNII
WVA0FAX7GA
EC Number
203-850-2
Nikkaji
J1.986K

物性

構造計算による物性

XLogP
3.8
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
4
重原子数
7
形式電荷
0
複雑度
27.4

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Aliphatics, Saturated
SpringerMaterials PropertiesBoiling point
LogP3.8
Density1.1744 @ 20°C
Boiling Point155.3 °C @760 [mm Hg]
Melting Point-84.7 °C
Vapor Pressure3.9 [mmHg]
Physical Description · 2 件

Liquid

Colorless liquid with a pleasant odor; [Alfa Aesar MSDS]

物理化学的性質

融点
85 °C · −85 °C(lit.)
沸点
154 · 154-158 °C(lit.)
比重(密度)
1.176 g/mL · 1.176 g/mL at 25 °C(lit.)
蒸気密度
5.7 · 5.7 (vs air)
蒸気圧
10 mm · <10 mm Hg ( 20 °C)

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 · 4 件

Warning

H226 (99.5%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 202 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 4 件

Chemical: Hexane, 1-bromo-

Hexane, 1-bromo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexane, 1-bromo- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

REACH registered substance: 1-bromohexane (EC: 203-850-2)

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

Hazards SummaryA skin and mucous membrane irritant; [Alfa Aesar MSDS] See 1-Bromopropane and 2-Bromopentane.
Hazard Classes and CategoriesFlam. Liq. 3 (99.5%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

120 [mg/m3]

1300 [mg/m3]

7600 [mg/m3]

毒性情報

Treatment · 1 件

化学と産業

薬理情報

Metabolism/Metabolites · 1 件

Bromine is mainly absorbed via inhalation, but may also enter the body through dermal contact. Bromine salts can be ingested. Due to its reactivity, bromine quickly forms bromide and may be deposited in the tissues, displacing other halogens. (L626)

用途と製造

UsesIt is used to manufacture pharmaceuticals and organic chemicals. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock.
U.S. Production2023: <50,000 lb
General Manufacturing InformationHexane, 1-bromo-: ACTIVE

応用分野

使用1-Bromohexane is utilized in the preparation of pharmaceuticals and organic chemicals. It is involved in Grignard reactions as an alkylating agent and in the synthesis of bromo-cyclic compounds.

調製方法

純化方法Shake the bromide with H2SO4, wash with water, dry (K2CO3) and fractionally distil. [Beilstein 1 IV 352.]

上流・下流製品情報

上流原料

1-クロロヘキサン

下流製品

ジエチレングリコールモノヘキシルエーテルトリ-n-ヘキシルホスフィン

関連反応

415 件
反応記録を作成
HRID 5619 の反応式
HRID 5619反応物としてuspto-grants-1993_09
HRID 5623 の反応式
HRID 5623反応物としてuspto-grants-1993_09
HRID 11741 の反応式
HRID 11741反応物としてuspto-grants-2006_08
HRID 12062 の反応式
HRID 12062反応物としてuspto-grants-2010_06
HRID 36469 の反応式
HRID 36469反応物としてuspto-grants-1995_05
HRID 65067 の反応式
HRID 65067反応物としてuspto-grants-1986_09
HRID 86502 の反応式
HRID 86502反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 88675 の反応式
HRID 88675反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
1 / 52 ページ

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
屈折率
20 · n20/D 1.448(lit.)
闪点
135 °F · 135 °F
貯蔵温度
30 °C · Store below +30°C.
溶解性
1 g/l · <1g/l
外見
液体
色
クリア
水溶解度
水と混和しない。
比熱容量
1.24 J/ · Cp(liquid): 1.24 J/(g·K), at 25℃
BRN
1731290 · 1731290
Henry's Law Constant
3 · 3.0×10-4 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
Dielectric constant
5.8 · 5.8(24℃)
安定性
安定。強酸化剤、強塩基とは相容れない。可燃性。
InChI
1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3
InChIKey
MNDIARAMWBIKFW-UHFFFAOYSA-N
SMILES
CCCCCCBr
CAS データベース
111 · 111-25-1(CAS DataBase Reference)
NISTの化学物質情報
1 · Hexane, 1-bromo-(111-25-1)
EPAの化学物質情報
1 · Hexane, 1-bromo- (111-25-1)

化学的性質

化学的特性1-Bromohexane is a colourless liquid organohalide. It is a solvent that is frequently used in grignard reactions. It is also used as Intermediate, for introduction of hexyl group.

EYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. INHALATION: supply fresh air. If required provide artificial respiration.

Health Effects · 1 件

Bromine vapour causes irritation and direct damage to the mucous membranes. Elemental bromine also burns the skin. The bromide ion is a central nervous system depressant and chronic exposure produces neuronal effects. This is called bromism and can result in central reactions reaching from somnolence to coma, cachexia, exicosis, loss of reflexes or pathologic reflexes, clonic seizures, tremor, ataxia, loss of neural sensitivity, paresis, papillar edema of the eyes, abnormal speech, cerebral edema, delirium, aggressiveness, and psychoses. (L625, L626, L627)

Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure RoutesOral (L626) ; inhalation (L626) ; dermal (L626)
Toxicity Summary · 1 件

Bromine is a powerful oxidizing agent and is able to release oxygen free radicals from the water in mucous membranes. These free radicals are also potent oxidizers and produce tissue damage. In additon, the formation of hydrobromic and bromic acids will result in secondary irritation. The bromide ion is also known to affect the central nervous system, causing bromism. This is believed to be a result of bromide ions substituting for chloride ions in the in actions of neurotransmitters and transport systems, thus affecting numerous synaptic processes. (L626, L627, A543)

Signs and Symptoms · 1 件

Bromine vapour causes irritation and direct damage to the mucous membranes. Symptoms include lacrimation, rhinorrhoea, eye irritation with mucous secretions from the oropharyngeal and upper airways, coughing, dyspnoea, choking, wheezing, epistaxis, and headache. The bromide ion is a central nervous system depressant producing ataxia, slurred speech, tremor, nausea, vomiting, lethargy, dizziness, visual disturbances, unsteadiness, headaches, impaired memory and concentration, disorientation and hallucinations. This is called bromism. (L626, L627)

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Toxicity DataLC50 (rat) = 550,000 mg/m3/30min

安全データ

wgk
2
tsca
TSCA listed
rtecs
MO0925000
ridadr
UN 1993 3/PG 3
毒性
LD50 orally in Rabbit: > 2000 mg/kg
hs_code
29033036
risk_code
36/37/38-10
化審法
(2)-67
消防法
危-4-2-III
hazard_code
Xi
safety_code
26-36-16
hazard_class
3
packing_group
III
Hazard Classifications
Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス
3 - Flammable liquids
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