1-ニトロ-2-トリフルオロメチルベンゼン
2-Nitro-alpha,alpha,alpha-trifluorotoluene
基本情報
- CAS
384-22-5- 標準SMILES
O=[N+]([O-])c1ccccc1C(F)(F)F- InChIKey
NDZJSUCUYPZXPR-UHFFFAOYSA-N- 分子式
- C7H4F3NO2
- 平均分子量
- 191.11 g/mol
- 単同位体質量
- 191.01941286
概要
2-nitro-alpha,alpha,alpha-trifluorotoluene appears as yellow crystals. Insoluble in water. (NTP, 1992)
名称と識別子
- 優先名称
- 2-Nitro-alpha,alpha,alpha-trifluorotoluene
- IUPAC
- 1-nitro-2-(trifluoromethyl)benzene
- 現地名
- 1-ニトロ-2-トリフルオロメチルベンゼン
- 英語名
- 2-Nitrobenzotrifluoride
- 分子式
- C7H4F3NO2
- 分子量
- 191.11
名称と別名
2-Nitrobenzotrifluoride1-Nitro-2-(trifluoromethyl)benzene2-NITRO-ALPHA,ALPHA,ALPHA-TRIFLUOROTOLUENEHSDB 4260CCRIS 2813DTXSID4025793UNII-OVB3L8GIVJEINECS 206-855-8DTXCID8057932-Nitro-.alpha.,.alpha.,.alpha.-trifluorotolueneToluene, 2-nitro-.alpha.,.alpha.,.alpha.-trifluoro-NITRO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUOROTOLUENE, 2-
名称をさらに表示
1-(トリフルオロメチル)-2-ニトロベンゼン2-(トリフルオロメチル)-1-ニトロベンゼン1-トリフルオロメチル-2-ニトロベンゼン1-ニトロ-2-トリフルオロメチルベンゼン1-ニトロ-2-(トリフルオロメチル)ベンゼン2-ニトロ-α,α,α-トリフルオロトルエンｏ－ニトロベンゾトリフルオリド2-ニトロベンゾトリフルオリド2-Nitro-Alpha1-Nitro-2-(trifL2-NitrobenzotrifluorO-NITROBENZOTRIFLUORIDE2-Nitrobenzotrifluoride98%2-Nitrobenzotrifluoride 98%Ortho nitrotrifluorotoluene2-NitrotrifluoromethylbenzeneA,A,A-TRIFLUORO-O-NITROTOLUENE
2-NITRO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUOROTOLUENE [HSDB]oNitrobenzotrifluoride2NitrobenzotrifluorideRefChem:88697o(Trifluoromethyl)nitrobenzene1Nitro2(trifluoromethyl)benzene1-Nitro-2(trifluoromethyl)benzeneBenzene, 1nitro2(trifluoromethyl)
データベース識別子
- CAS
384-22-5- PubChem CID
- 9795
- DTXSID
DTXSID4025793- ChEMBL
CHEMBL3182055- UNII
- OVB3L8GIVJ
- EC Number
- 206-855-8
- Nikkaji
- J29.529I
物性
構造計算による物性
- XLogP
- 2.6
- 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
- 199
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.58
Flash Point
204 °F (NTP, 1992)
96 °C
Boiling Point219 to 221 °F at 20 mmHg (NTP, 1992)
Melting Point88 to 90 °F (NTP, 1992)
Vapor Pressure0.14 [mmHg]
Physical Description
2-nitro-alpha,alpha,alpha-trifluorotoluene appears as yellow crystals. Insoluble in water. (NTP, 1992)
Yellow solid; [CAMEO] Colorless crystalline solid; mp = 31-32 deg C; [MSDSonline]
物理化学的性質
- 融点
- 32 °C · 32°C
- 沸点
- 216 °C · 216°C
- 比重(密度)
- 1.391 · 1.3910 (estimate)
- 闪点
- 95 °C · 95°C
- 溶解性
- Chloroform (Slightly), Methanol (Slightly)
- 外見
- low melting solid
- 色
- 黄色
- 水溶解度
- 不溶性
- CAS データベース
- 384 · 384-22-5(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · 2-Nitro-«alpha»,«alpha»,«alpha»-trifluorotoluene(384-22-5)
- EPAの化学物質情報
- 1 · 1-Nitro-2-(trifluoromethyl)benzene (384-22-5)
化学的性質
化学的特性white to light yellow crystal powder
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, 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 2 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
DOT LabelPoison
Fire HazardsThis compound is combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
Hazards SummaryEmergency treatment: Methemoglobinemia; [HSDB] An irritant; [MSDSonline]
Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile
A halogenated aromatic nitro compound. Aromatic nitro 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.
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 3 (50%)
安全と保護具
Fire FightingFires involving this compound can be controlled using drychemicals, carbon dioxide or Halon extinguishers. (NTP, 1992)
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 ResponseExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
Isolation and EvacuationExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with a combination filter cartridge, i.e. organic vapor/acid gas/HEPA (specific for organic vapors, HCl, acid gas, SO2 and a high efficiency particulate filter). (NTP, 1992)
毒性情報
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
安全データ
- rtecs
- XT3480000
- ridadr
- 3431
- hs_code
- 2921420090
- risk_code
- 23/24/25-36/37/38
- hazard_code
- Xi,T
- hazard_note
- Toxic/Irritant
- safety_code
- 26-36/37/39
- hazard_class
- 6.1(b)
- packing_group
- III
- 有毒物質データの
- 384-22-5(Hazardous Substances Data)
- 危険度評価（NFPA 704基準/消防庁データ）
- 火災[赤]=1
化学と産業
用途と製造
Uses
Used as a research chemical; Not commercially produced in the US; [HSDB]
RESEARCH CHEMICAL
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
(1977) NOT PRODUCED COMMERCIALLY IN US
(1979) NOT PRODUCED COMMERCIALLY IN US
Methods of ManufacturingNITRATION OF BENZOTRIFLUORIDE
応用分野
一般的な説明Yellow crystals. Insoluble in water.
上流・下流製品情報
下流製品
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