基本情報
- 標準SMILES
CCCCCC[N+](=O)[O-]- InChIKey
FEYJIFXFOHFGCC-UHFFFAOYSA-N- 分子式
- C6H13NO2
- 平均分子量
- 131.17 g/mol
- 単同位体質量
- 131.09462866
概要
1-nitrohexane is a clear colorless liquid. Insoluble in water. (NTP, 1992)
名称と識別子
- 優先名称
- 1-Nitrohexane
- IUPAC
- 1-nitrohexane
- 現地名
- 1-ニトロヘキサン
- 英語名
- 1-NITROHEXANE
- 分子式
- C6H13NO2
- 分子量
- 131.17
名称と別名
名称をさらに表示
データベース識別子
- CAS
25495-95-8、646-14-0- PubChem CID
- 12589
- DTXSID
DTXSID3025758- ChEMBL
CHEMBL1234594- ChEBI
CHEBI:89185- UNII
- 18XLQ74WTH
- EC Number
- 211-467-7
- Nikkaji
- J95.681C
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 45.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 4
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 77.6
実験および物理化学的性質
物理化学的性質
- 融点
- 23.5 °C · 23.5°C (estimate)
- 沸点
- 91 · 91-92 °C/24 mmHg (lit.)
- 比重(密度)
- 0.94 g/mL · 0.94 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.423(lit.)
- 闪点
- 72 °C · 72 °C
- 貯蔵温度
- -20 °C · -20°C Freezer
- 溶解性
- ジクロロメタン、クロロホルム、酢酸エチル、メタノール
- 酸解離定数(Pka)
- 8.65 · 8.65±0.29(Predicted)
- 外見
- 無色透明の液体
- BRN
- 1749466 · 1749466
- Henry's Law Constant
- 4.5 · 4.5×10-2 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- 安定性
- 安定。強塩基、強酸化剤とは相容れない。
- InChI
- 1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
- InChIKey
- FEYJIFXFOHFGCC-UHFFFAOYSA-N
- SMILES
- CCCCCC[N+]([O-])=O
- EPAの化学物質情報
- 1 · 1-Nitrohexane (646-14-0)
化学的性質
化学的特性Colourless Liquid
安全と法規制
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Reactivity Profile
Nitroalkanes, such as 1-NITROHEXANE, range from slight to strong oxidizing agents. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction that culminates in a detonation. Nitroalkanes are milder oxidizing agents, but still react violently with reducing agents at higher temperature and pressures. Nitroalkanes react with inorganic bases to form explosive salts. The presence of metal oxides increases the thermal sensitivity of nitroalkanes. Nitroalkanes with more than one nitro group are generally explosive. Nitroalkanes are insoluble in water. Flammable/combustible material. May be ignited by heat, sparks or flames.
安全と保護具
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: When working with this chemical, wear a NIOSH-approved full face chemical cartridge respirator equipped with the appropriate organic vapor cartridges. If that is not available, a half face respirator similarly equipped plus airtight goggles can be substituted. However, please note that half face respirators provide a substantially lower level of protection than do full face respirators. (NTP, 1992)
安全データ
- F
- 8
- wgk
- 3
- ridadr
- 2810
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 10 - Combustible liquids
化学と産業
応用分野
使用1-Nitrohexane is used in method for preparing amine by reducing nitro compound with pinacolborane under catalysis of cyclic (alkyl) (amino) carbene chromium complex.
一般的な説明Clear colorless liquid. Insoluble in water.
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