基本情報
- 標準SMILES
O=[N+]([O-])C1CCCCC1- InChIKey
NJNQUTDUIPVROZ-UHFFFAOYSA-N- 分子式
- C6H11NO2
- 平均分子量
- 129.16 g/mol
- 単同位体質量
- 129.07897859
概要
Nitrocyclohexane is a colorless liquid. (EPA, 1998)
名称と識別子
- 優先名称
- Nitrocyclohexane
- IUPAC
- nitrocyclohexane
- 現地名
- ニトロシクロヘキサン
- 英語名
- Nitrocyclohexane
- 分子式
- C6H11NO2
- 分子量
- 129.16
名称と別名
名称をさらに表示
データベース識別子
- CAS
1122-60-7- PubChem CID
- 14285
- DTXSID
DTXSID6061529- ChEMBL
CHEMBL4590012- ChEBI
CHEBI:74164- UNII
- LL1X024M73
- EC Number
- 214-354-0
- Nikkaji
- J72.712A
物性
構造計算による物性
- XLogP
- 1.8
- 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
- 0
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 102
実験および物理化学的性質
Chemical Classes
Nitrogen Compounds -> Nitros, Aliphatic
Flammable agents - 2nd degree
Density
1.061 at 68 °F (EPA, 1998) - Denser than water; will sink
1.0610 at 20 °C/4 °C
1.0610 @ 20°C
Boiling Point
401.9 °F at 768 mmHg (EPA, 1998)
205.5 °C at 768 mm Hg
205.5 °C @760 [mm Hg]
Melting Point
-29 °F (EPA, 1998)
Freezing point: -34 °C
-34 °C
Physical Description
Nitrocyclohexane is a colorless liquid. (EPA, 1998)
Colorless liquid; [CAMEO] Pale yellow liquid; [MSDSonline]
物理化学的性質
- 融点
- 34 °C · −34 °C(lit.)
- 沸点
- 205.5 · 205.5-206 °C768 mm Hg(lit.)
- 比重(密度)
- 1.061 g/mL · 1.061 g/mL at 25 °C(lit.)
- 蒸気密度
- 4.46 · 4.46 (vs air)
- 蒸気圧
- 768 mm · 768 mm Hg ( 205 °C)
- 屈折率
- 20 · n20/D 1.462(lit.)
- 闪点
- 166 °F · 166 °F
- 貯蔵温度
- 2 · Storage temp. 2-8°C
- 溶解性
- soluble in Alcohol
- 外見
- clear liquid
- 酸解離定数(Pka)
- 8.44 · 8.44±0.20(Predicted)
- 色
- Light orange to Yellow to Green
- Henry's Law Constant
- 2.4 · 2.4×10-1 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- EPAの化学物質情報
- Nitrocyclohexane (1122-60-7)
化学的性質
化学的特性Nitrocyclohexane is a highly flammable, colorless liquid.
安全と法規制
GHS分類
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazards Summary
No reports of human poisoning cases found; Causes seizures and liver injury in animal studies; [HSDB] At lethal concentrations, inhalation causes excitement, somnolence, muscle contractions, and fatty liver degeneration in mice; Causes convulsions in rats after feeding lethal doses; [RTECS] A strong oxidizing agent; [CAMEO] Highly toxic by inhalation; Effects in high-dose animal studies include convulsions; An irritant; [MSDSonline]
Special Reports
USEPA; Chemical Profile: Nitrocyclohexane (1985). Chemical safety information sheet on nitrocyclohexane.
Loefroth G et al; Prog Clin Biol Res 209B: 149-55 (1986). Structure-activity relationship of nitroalkane-induced mutagenicity in the Ames Salmonella assay.
Reactivity Profile
Nitroalkanes, such as NITROCYCLOHEXANE, 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.
Hazard Classes and Categories
Acute Tox. 3 (100%)
Flammable agents - 2nd degree, Reactive agents - 2nd degree
安全と保護具
Fire Fighting
(Non-Specific -- Poisonous Liquid, n.o.s.) Move container from fire area if you can do it without risk. Keep unnecessary people away; isolate hazard area and deny entry. Stay upwind; keep out of low areas. Wear positive pressure breathing apparatus and special protective clothing.
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Protective Action Criteria (PAC)
0.026 [ppm]
0.28 [ppm]
7.4 [ppm]
Personal Protective Equipment (PPE)
For emergency situations, wear a positive pressure, pressure-demand, full facepiece self-contained breathing apparatus (SCBA) or pressure- demand supplied air respirator with escape SCBA and a fully-encapsulating, chemical resistant suit. (EPA, 1998)
毒性情報
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GV6600000
- ridadr
- UN 3382 6.1/PG 1
- hs_code
- 29049090
- risk_code
- 23/24/25-36/37/38
- 消防法
- 危-4-3-III
- hazard_code
- T
- safety_code
- 26-36/37/39-45
- hazard_class
- 6.1(b)
- packing_group
- III
- 有毒物質データの
- 1122-60-7(Hazardous Substances Data)
化学と産業
用途と製造
応用分野
一般的な説明Colorless liquid.
上流・下流製品情報
上流原料
下流製品
サプライヤー45 社
補足説明
定義ChEBI: A C-nitro compound that is cyclohexane in which a single hydrogen is replaced by a nitro group.
関連反応
関連ノート
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