1-ブロモヘキサン

1-Bromohexane

HCID 8101CAS 111-25-1

基本情報

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
164.02006252

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-1-bromo-hexaneMFCD000002716-bromohexaneUNII-WVA0FAX7GAEINECS 203-850-2NSC 71206

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

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

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)
屈折率
20 · n20/D 1.448(lit.)

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.

安全と法規制

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)

Status: Active Update: 09-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10829

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

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)

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

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.]

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