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4-クロロ-3-ニトロベンゾトリフルオリド

4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene

HCID 8462
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
121-17-5
標準SMILES
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl
InChIKey
TZGFQIXRVUHDLE-UHFFFAOYSA-N
分子式
C7H3ClF3NO2
平均分子量
225.55 g/mol
単同位体質量
224.98044068

概要

3-nitro-4-chlorobenzotrifluoride appears as a colorless to dark-colored liquid. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.

名称と識別子

優先名称
4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene
IUPAC
1-chloro-2-nitro-4-(trifluoromethyl)benzene
現地名
4-クロロ-3-ニトロベンゾトリフルオリド
英語名
4-Chloro-3-nitrobenzotrifluoride
分子式
C7H3ClF3NO2
分子量
225.55

名称と別名

Benzene, 1-chloro-2-nitro-4-(trifluoromethyl)-4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotolueneRefChem:984474-CHLORO-3-NITROBENZOTRIFLUORIDE121-17-51-Chloro-2-nitro-4-(trifluoromethyl)benzene3-Nitro-4-chlorobenzotrifluoride2-Chloro-5-(trifluoromethyl)nitrobenzene2-Nitro-4-trifluoromethylchlorobenzeneCMNT3-Nitro-4-chlorotrifluoromethylbenzene4-Chloro-3-nitro-a,a,a-trifluorotoluene
名称をさらに表示
4-クロロ-3-ニトロベンゾトリフルオリド5-(トリフルオロメチル)-2-クロロ-1-ニトロベンゼン1-クロロ-4-(トリフルオロメチル)-2-ニトロベンゼン4-クロロ-3-ニトロ-1-トリフルオロメチルベンゼン4-クロロ-3-ニトロ-α,α,α-トリフルオロトルエン1-ニトロ-2-クロロ-5-(トリフルオロメチル)ベンゼン1-(トリフルオロメチル)-3-ニトロ-4-クロロベンゼン2-クロロ-5-トリフルオロメチル-1-ニトロベンゼン1-クロロ-2-ニトロ-4-(トリフルオロメチル)ベンゼン2-ニトロ-4-(トリフルオロメチル)フェニルクロリド4-クロロ-3-ニトロベンゾトリフルオライド4-クロロ-3-ニトロ-α,α,α-トリフロロトルエン4クロロ3ニトロベンゾトリフルオリド4クロロ3ニトロα,α,αトリフロロトルエンクロロ-トリフルオロメチル-ニトロベンゼン4‐クロロ‐3‐ニトロベンゾトリフルオリド

物性

構造計算による物性補完中

XLogP
2.8
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
5
回転可能結合数
0
重原子数
14
形式電荷
0
複雑度
228

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Density1.542 at 59.9 °F (NTP, 1992) - Denser than water; will sink
SolubilityInsoluble (NTP, 1992)
Boiling Point432.7 °F at 760 mmHg (NTP, 1992)
Melting Point27.5 °F (NTP, 1992)
Physical Description · 2 件

3-nitro-4-chlorobenzotrifluoride appears as a colorless to dark-colored liquid. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.

Colorless to dark-colored liquid; [CAMEO] Yellow liquid;

物理化学的性質

融点
-2 °C · -2 °C

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 · 4 件

Warning

H302 (96.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, 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 53 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 02-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5781
DOT LabelPoison
Fire Hazards · 2 件

Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:

· Combustible material: may burn but does not ignite readily.

Health Hazards · 2 件

Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:

· Highly toxic, may be fatal if inhaled, ingested or absorbed through skin.

Hazards Summary · 1 件

A mutagen and mild eye irritant; Causes somnolence, tremor, and ataxia in lethal-dose feeding studies of rats; [RTECS] A skin, eye, and mucous membrane irritant; Highly toxic by inhalation, ingestion, and skin absorption; [CAMEO] An irritant; [MSDSonline]

DOT ID and Guide2307 152
Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile · 1 件

化学と産業

用途と製造

Uses · 2 件

Used as a chemical intermediate for herbicides; Not commercially produced in the US; [HSDB]

CHEM INT FOR HERBICIDES, EG, FLUORODIFEN

U.S. Exports · 2 件

(1977) No Data

(1979) No Data

U.S. Imports · 2 件

(1977) No Data

(1979) No Data

U.S. Production · 2 件

(1978) PROBABLY GREATER THAN 2.27X10+6 GRAMS

(1979) NOT PRODUCED COMMERCIALLY IN US

Methods of ManufacturingREACTION OF 4-CHLOROBENZOTRICHLORIDE WITH ANHYDROUS HYDROGEN FLUORIDE UNDER ATMOSPHERIC OR HIGH PRESSURE CONDITIONS, FOLLOWED BY NITRATION OF THE RESULTING 4-CHLOROBENZOTRIFLUORIDE
General Manufacturing InformationBenzene, 1-chloro-2-nitro-4-(trifluoromethyl)-: ACTIVE

応用分野

一般的な説明4-Chloro-3-nitrobenzotrifluoride is a colorless to dark-colored liquid. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.

上流・下流製品情報

上流原料

4-クロロ-3-ニトロアニリン2-ニトロ-4-(トリフルオロメチル)安息香酸4-クロロベンゾトリフルオリド

関連反応

130 件
反応記録を作成
HRID 10755 の反応式
HRID 10755反応物としてuspto-grants-2006_08
HRID 28246 の反応式
HRID 28246反応物としてuspto-grants-1980_09
HRID 28248 の反応式
HRID 28248反応物としてuspto-grants-1980_09
HRID 31227 の反応式
HRID 31227反応物としてuspto-grants-2008_09
HRID 46841 の反応式
HRID 46841反応物としてuspto-grants-1979_11
HRID 99780 の反応式
HRID 99780反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 128149 の反応式
HRID 128149反応物としてuspto-grants-1981_03
HRID 129872 の反応式
HRID 129872反応物としてuspto-grants-1995_11
1 / 17 ページ

化合物ノート

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このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
4-クロロ-3-ニトロベンゾトリフルオリド STANDARD
4-クロロ-3-ニトロベンゾトリフルオリド Standard, 1000 µg/mL in Acetone
4-クロロ-3-ニトロベンゾトリフルオリド, 1000 µg/mL in Acetone
MNT-Cl
4-chloro-1-trifluo
TIMTEC-BB SBB009923
oro-3-nitrobenzotrifL
Regorafenib impurity 118
Chloro-3-nitrobenzotrifluor
4-chloro-3-nitro-benzotrifluorid
4-Chloro-3-nitrobenzylidyne fluoride4-Chloro-3-nitro-1-(trifluoromethyl)benzene4-Chloro-3-nitro-alpha,alpha,alpha-trifluorotolueneNSC 8760Benzotrifluoride, 4-chloro-3-nitro-2-Chloro-5-trifluoromethylnitrobenzeneDTXSID2024799MFCD00007084

データベース識別子

CAS
121-17-5
PubChem CID
8462
DTXSID
DTXSID2024799
ChEMBL
CHEMBL1723690
UNII
82344306TN
EC Number
204-451-6
Nikkaji
J3.255G
沸点
222 °C · 222 °C(lit.)
比重(密度)
1.511 g/mL · 1.511 g/mL at 25 °C(lit.)
蒸気圧
10 Pa · 10Pa at 25℃
屈折率
20 · n20/D 1.489(lit.)
闪点
215 °F · 215 °F
貯蔵温度
30 °C · Store below +30°C.
溶解性
Chloroform, Methanol (Slightly)
外見
液体
色
クリアイエロー
水溶解度
不溶性
BRN
523986 · 523986
Henry's Law Constant
7.2 · 7.2×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI
1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H
InChIKey
TZGFQIXRVUHDLE-UHFFFAOYSA-N
SMILES
[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F
LogP
3.42 · 3.42
CAS データベース
121 · 121-17-5(CAS DataBase Reference)
NISTの化学物質情報
1 · Benzene, 1-chloro-2-nitro-4-(trifluoromethyl)-(121-17-5)
EPAの化学物質情報
4 · 4-Chloro-3-nitrobenzotrifluoride (121-17-5)

化学的性質

化学的特性CLEAR YELLOW LIQUID

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.

DOT Emergency Guidelines · 5 件

/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.

/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.

/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.

/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.

For more DOT Emergency Guidelines (Complete) data for 4-CHLORO-3-NITROBENZOTRIFLUORIDE (8 total), please visit the HSDB record page.

DOT Hazard Classification · 6 件

2-Chloro-5-trifluoromethylnitrobenzene

Marine pollutant

3-Nitro-4-chlorobenzotrifluoride

Marine pollutant

3-Nitro-4-chlorobenzotrifluoride

UN2307

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (96.2%)

安全と保護具

Fire FightingExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
Accidental Release Measures · 2 件

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 2 件

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.

General First Aid:

Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Nonfire Spill ResponseExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
Isolation and Evacuation · 2 件

Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:

Immediate precautionary measure

Personal Protective Equipment (PPE)Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
Emergency Response Planning GuidelinesSmall Fire

毒性情報

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Non-Human Toxicity Excerpts3-NITRO-4-CHLORO-BENZOTRIFLUORIDE NOT MUTAGENIC IN AMES TEST; NEGATIVE IN 8-AG RESISTANCE TEST.
RAIS Toxicity Values · 2 件

0.0001

PPRTV Current

EPA Provisional Peer-Reviewed Toxicity Values · 4 件

3-nitro-4-Chlorobenzotrifluoride

PDF Document

Inadequate information to assess carcinogenic potential

2012

安全データ

wgk
2
tsca
TSCA listed
rtecs
XS9140000
ridadr
UN 2307
hs_code
29049085
risk_code
22-36/37/38-20/21/22
化審法
(3)-452
消防法
危-4-3-III
hazard_code
Xn,T,Xi
hazard_note
Toxic
safety_code
26-36-37/39
hazard_class
6.1
packing_group
II
Hazard Classifications
Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
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
121-17-5(Hazardous Substances Data)
4-クロロベンゾトリクロリド

下流製品

4-ブロモ-3-ニトロベンゾトリフルオリド4-フルオロ-3-ニトロベンゾトリフルオリド3-アミノ-4-クロロベンゾトリフルオリド2-クロロ-5-(トリフルオロメチル)ベンゼンスルホニル6-(トリフルオロメチル)インドリン4-メトキシ-3-ニトロベンゾトリフルオリド2-アミノ-4-(トリフルオロメチル)フェノール4-(トリフルオロメチル)-2-ニトロフェノール2-クロロ-5-(トリフルオロメチル)ベンゼンジアゾニウム