基本情報
- 標準SMILES
O=[N+]([O-])c1ccc(C(F)(F)F)cc1- InChIKey
XKYLCLMYQDFGKO-UHFFFAOYSA-N- 分子式
- C7H4F3NO2
- 平均分子量
- 191.11 g/mol
- 単同位体質量
- 191.01941286
名称と識別子
- 優先名称
- P-Nitrobenzotrifluoride
- IUPAC
- 1-nitro-4-(trifluoromethyl)benzene
- 現地名
- 4-(トリフルオロメチル)-1-ニトロベンゼン
- 英語名
- 4-Nitrobenzotrifluoride
- 分子式
- C7H4F3NO2
- 分子量
- 191.11
名称と別名
名称をさらに表示
データベース識別子
- CAS
402-54-0- PubChem CID
- 9821
- DTXSID
DTXSID0075281- UNII
- N47TT2JQ3Y
- EC Number
- 206-948-3
- Nikkaji
- J29.530B
物性
構造計算による物性
- XLogP
- 2.5
- 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
- 5
- 回転可能結合数
- 0
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 191
実験および物理化学的性質
物理化学的性質
- 融点
- 38 · 38-40 °C (lit.)
- 沸点
- 81 · 81-83 °C/10 mmHg (lit.)
- 比重(密度)
- 1.391 · 1.3910 (estimate)
- 闪点
- 191 °F · 191 °F
- 溶解性
- soluble in Methanol
- 外見
- 結晶性粉末、結晶または結晶性塊
- 色
- 白から黄色
- 安定性
- 安定。強塩基、強酸化剤、強還元剤とは相容れない。
- InChI
- 1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H
- InChIKey
- XKYLCLMYQDFGKO-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc(cc1)C(F)(F)F
- CAS データベース
- 402 · 402-54-0(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · 4-Nitro-alpha,alpha,alpha-trifluorotoluene(402-54-0)
- EPAの化学物質情報
- 1 · Benzene, 1-nitro-4-(trifluoromethyl)- (402-54-0)
化学的性質
化学的特性colorless to light yellow liqui
安全と法規制
GHS分類
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (11.1%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H330 (97.8%): Fatal if inhaled [Danger Acute toxicity, inhalation];H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Fire Hazards
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:;Combustible material: may burn but does not ignite readily. Containers may explode when heated. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff may pollute waterways. Substance may be transported in a molten form. (ERG, 2024)
Health Hazards
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:;Highly toxic, may be fatal if inhaled, ingested or absorbed through skin. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination. (ERG, 2024)
Reactivity Profile
Organonitrate compounds 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. The aromatic nitro compounds may explode in the presence of a base such as sodium hydroxide or potassium hydroxide even in the presence of water or organic solvents. The explosive tendencies of aromatic nitro compounds are increased by the presence of multiple nitro groups.
安全と保護具
Fire Fighting
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:;SMALL FIRE: Dry chemical, CO2 or water spray.;LARGE FIRE: Water spray, fog or regular foam. If it can be done safely, move undamaged containers away from the area around the fire. Dike runoff from fire control for later disposal. Avoid aiming straight or solid streams directly onto the product.;FIRE INVOLVING TANKS, RAIL TANK CARS OR HIGHWAY TANKS: Fight fire from maximum distance or use unmanned master stream devices or monitor nozzles. Do not get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks in direct contact with flames. For massive fire, use unmanned master stream devices or monitor nozzles; if this is impossible, withdraw from area and let fire burn. (ERG, 2024)
Nonfire Spill Response
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:;ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. Cover with plastic sheet to prevent spreading. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. DO NOT GET WATER INSIDE CONTAINERS. (ERG, 2024)
Isolation and Evacuation
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.;SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)
Personal Protective Equipment (PPE)
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:;Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer when there is NO RISK OF FIRE. Structural firefighters' protective clothing provides thermal protection but only limited chemical protection. (ERG, 2024)
安全データ
- wgk
- 3
- ridadr
- UN 3431 6.1/PG 2
- hs_code
- 29049090
- risk_code
- 22-26-36/37/38-21/22
- hazard_code
- T+,T,Xi
- hazard_note
- Toxic/Irritant
- safety_code
- 26-28-36/37-45-36/37/39-28A
- hazard_class
- 6.1
- packing_group
- II
- Hazard Classifications
- Acute Tox. 2 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
化学と産業
応用分野
一般的な説明A thin, oily straw colored liquid with a fishlike odor. May be toxic by ingestion, inhalation and skin absorption. Insoluble in water and denser than water. Used to make other chemicals.
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