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
名称をさらに表示
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
Physical Description
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)
- 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.
安全と法規制
GHS分類
GHS Classification
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
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
安全と保護具
Protective Action Criteria (PAC)
120 [mg/m3]
1300 [mg/m3]
7600 [mg/m3]
毒性情報
Treatment
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
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)
Toxicity Summary
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
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
- 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
化学と産業
薬理情報
Metabolism/Metabolites
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
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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