基本情報
- 標準SMILES
O=[N+]([O-])c1cccc(C(F)(F)F)c1- InChIKey
WHNAMGUAXHGCHH-UHFFFAOYSA-N- 分子式
- C7H4F3NO2
- 平均分子量
- 191.11 g/mol
- 単同位体質量
- 191.01941303
概要
3-nitro-alpha,alpha,alpha-trifluorotoluene is a pale oily liquid. Insoluble in water. (NTP, 1992)
名称と識別子
- 優先名称
- m-(Trifluoromethyl)nitrobenzene
- IUPAC
- 1-nitro-3-(trifluoromethyl)benzene
- 現地名
- 3-ニトロベンゾトリフルオリド
- 英語名
- 3-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
98-46-4- PubChem CID
- 7386
- DTXSID
DTXSID9025794- ChEMBL
CHEMBL1906156- UNII
- GU6L7C6HW3
- EC Number
- 202-670-1
- Nikkaji
- J38.271J
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 Classes
Nitrogen Compounds -> Nitros, Aromatic
Reactive agents - 1st degree
Density
1.437 at 59.9 °F (NTP, 1992) - Denser than water; will sink
1.437 @ 15.5 °C
Solubility
Insoluble (NTP, 1992)
SOL IN ORGANIC SOLVENTS; INSOL IN WATER
Flash Point
214 °F (NTP, 1992)
103 °C OC.
Boiling Point
397 °F at 760 mmHg (NTP, 1992)
203 °C
Melting Point
27.7 °F (NTP, 1992)
FP: -5.0 °C
物理化学的性質
- 融点
- -5 °C · -5 °C
- 沸点
- 200 · 200-205 °C(lit.)
- 比重(密度)
- 1.436 g/mL · 1.436 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.472(lit.)
- 闪点
- 190 °F · 190 °F
- 外見
- clear liquid
- 色
- Colorless to Yellow to Green
- 水溶解度
- 0.4 g/L · 0.4g/L(20℃)
- BRN
- 2051362 · 2051362
- Henry's Law Constant
- 5.3 · 5.3×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H
- InChIKey
- WHNAMGUAXHGCHH-UHFFFAOYSA-N
- SMILES
- C1([N+]([O-])=O)=CC=CC(C(F)(F)F)=C1
- CAS データベース
- 98 · 98-46-4(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · Benzene, 1-nitro-3-(trifluoromethyl)-(98-46-4)
- EPAの化学物質情報
- 3 · 3-Nitrobenzotrifluoride (98-46-4)
化学的性質
化学的特性Clear yellow liquid
安全と法規制
GHS分類
GHS Classification
Danger
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, 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 86 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
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.
DOT Emergency Guidelines
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Health: Highly toxic, may be fatal if inhaled, swallowed or absorbed through skin. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an 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. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/
For more DOT Emergency Guidelines (Complete) data for M-(TRIFLUOROMETHYL)NITROBENZENE (8 total), please visit the HSDB record page.
Hazard Classes and Categories
Acute Tox. 4 (97.7%)
Reactive agents - 1st degree
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.
毒性情報
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- XT3500000
- ridadr
- UN 3431 6.1/PG II (NITROBENZOTRIFLUORIDES, SOLID)
- hs_code
- 29049090
- risk_code
- 22-26-36/37/38-52/53-21/22
- 化審法
- (3)-443
- 消防法
- 危-4-3-III
- hazard_code
- T+,T,Xi
- hazard_note
- Highly Toxic/Irritant
- safety_code
- 26-28-36/37-45-61-36/37/39-28A
- hazard_class
- 6.1
- packing_group
- II
- Hazard Classifications
- Acute 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
- 有毒物質データの
- 98-46-4(Hazardous Substances Data)
化学と産業
用途と製造
Uses
Used as intermediate for 3-aminobenzotrifluoride; [HSDB]
CHEMICAL INTERMEDIATE FOR 3-AMINOBENZOTRIFLUORIDE
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1978) 1.03X10+7 GRAMS (PRINCPL CUSTMS DISTS)
U.S. Production
(1977) No Data
(1979) No Data
応用分野
一般的な説明Pale oily liquid. Insoluble in water.
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