基本情報
- CAS
98-15-7- 標準SMILES
FC(F)(F)c1cccc(Cl)c1- InChIKey
YTCGOUNVIAWCMG-UHFFFAOYSA-N- 分子式
- C7H4ClF3
- 平均分子量
- 180.55 g/mol
- 単同位体質量
- 179.9953623
概要
M-chlorobenzotrifluoride appears as a water-white liquid with an odor like moth balls. Insoluble in water and denser than water. Toxic by inhalation. Liquid contact may irritate skin and eyes.
名称と識別子
- 優先名称
- 3-Chlorobenzotrifluoride
- IUPAC
- 1-chloro-3-(trifluoromethyl)benzene
- 現地名
- 3-クロロベンゾトリフルオリド
- 英語名
- 3-Chlorobenzotrifluoride
- 分子式
- C7H4ClF3
- 分子量
- 180.55
名称と別名
3-Chlorobenzotrifluoride98-15-71-Chloro-3-(trifluoromethyl)benzeneM-CHLOROBENZOTRIFLUORIDEBenzene, 1-chloro-3-(trifluoromethyl)-m-Chloro-alpha,alpha,alpha-trifluorotolueneDTXSID4024773VS44Q3D3NRToluene, m-chloro-alpha,alpha,alpha-trifluoro-NSC-10308DTXCID104773m-chloro(trifluoromethyl)benzene
名称をさらに表示
3-クロロベンゾトリフルオリドm-クロロベンゾトリフルオリド1-(トリフルオロメチル)-3-クロロベンゼン3-(トリフルオロメチル)フェニルクロリド1-クロロ-3-(トリフルオロメチル)ベンゼン3-クロロ-1-(トリフルオロメチル)ベンゼンm-クロロ-α,α,α-トリフルオロトルエン3-クロロベンゾトリフルオライドｍ－クロロベンゾトリフルオライドmクロロベンゾトリフルオリド3- 塩化物3-クロロベンゾトリフルオライド 塩化物ｍクロロベンゾトリフルオライド3-クロロ-α,α,α-トリフルオロトルエンm-トリフルオロメチルクロロベンゼン3-塩化物3-Chloro-alpha3-Chlorobenzotrifluo3-Chlorbenzotrifluorid3-Chlorbenzotrifluoridem-ChlorBenzotrifluoride
物性
構造計算による物性
- XLogP
- 3.9
- 極性表面積
- 0 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 0
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 132
実験および物理化学的性質
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials PropertiesBoiling point
Flash Point117 °F (NFPA, 2010)
Physical DescriptionM-chlorobenzotrifluoride appears as a water-white liquid with an odor like moth balls. Insoluble in water and denser than water. Toxic by inhalation. Liquid contact may irritate skin and eyes.
物理化学的性質
- 融点
- -56 °C · -56 °C (lit.)
- 沸点
- 137 · 137-138 °C (lit.)
- 比重(密度)
- 1.331 g/mL · 1.331 g/mL at 25 °C
- 屈折率
- 20 · n20/D 1.446(lit.)
- 闪点
- 97 °F · 97 °F
- 外見
- clear liquid
- 色
- Colorless to Almost colorless
- 比重
- 1.336 · 1.336
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 22 ºC
- BRN
- 510215 · 510215
- Henry's Law Constant
- 2.9 · 2.9×10-4 mol/(m3Pa) at 25℃, Zhang et al. (2010)
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
This chemical does not meet GHS hazard criteria for 9.4% (16 of 171) of reports.
Warning
H226 (90.6%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 171 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
REACH registered substance: 3-chloro-α,α,α-trifluorotoluene (EC: 202-642-9)
Benzene, 1-chloro-3-(trifluoromethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
DOT LabelFlammable Liquid
Fire HazardsExcerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Health HazardsExcerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Reactive GroupHalogenated Organic Compounds
Reactivity AlertsHighly Flammable
Reactivity Profile
Simple aromatic halogenated organic compounds are very unreactive; halogenated aliphatic compounds are moderately or very reactive. Both subgroups generally become less reactive as more of their hydrogen atoms are replaced with halogen atoms. Materials in this group are incompatible with strong oxidizing and reducing agents. Also, they are incompatible with many amines, nitrides, azo/diazo compounds, alkali metals, and epoxides.
化学と産業
用途と製造
General Manufacturing InformationBenzene, 1-chloro-3-(trifluoromethyl)-: ACTIVE
応用分野
使用3-Chlorobenzotrifluoride is used as an intermediate in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.
一般的な説明A water-white liquid with an odor like moth balls. Flash point between 65-108°F. Insoluble in water and denser than water. Toxic by inhalation. Liquid contact may irritate skin and eyes.
調製方法
純化方法Purify it as for o-chlorobenzotrifluoride above. 20 1.4432. [Beilstein 5 III 692, 5 IV 814.]
上流・下流製品情報
上流原料
下流製品
関連反応
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化合物ノート
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