1-ニトロ-2-トリフルオロメチルベンゼン

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

https://huagongshe.com/ja/chemical/9795

識別子と物理属性

CAS No.	384-22-5
分子式	C7H4F3NO2
平均分子量	191.11 g/mol
単同位体質量	191.01941286 g/mol
SMILES	O=[N+]([O-])c1ccccc1C(F)(F)F
InChIKey	NDZJSUCUYPZXPR-UHFFFAOYSA-N
PubChem CID	9795
ChEMBL	CHEMBL3182055
EC No.	206-855-8
DTXSID	DTXSID4025793
現地名	1-ニトロ-2-トリフルオロメチルベンゼン

化学・物理的性質

XLogP	2.6
極性表面積	45.8
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
引火点	204 °F (NTP, 1992)96 °C95°C
沸点	219 to 221 °F at 20 mmHg (NTP, 1992)216°C
融点	88 to 90 °F (NTP, 1992)32°C
蒸気圧	0.14 [mmHg]
Physical Description	2-nitro-alpha,alpha,alpha-trifluorotoluene appears as yellow crystals. Insoluble in water. (NTP, 1992)Yellow solid[CAMEO] Colorless crystalline solidmp = 31-32 deg C[MSDSonline]
密度	1.3910 (estimate)
溶解度	Chloroform (Slightly), Methanol (Slightly)不溶性
外観・状態	low melting solid
CAS データベース	384-22-5(CAS DataBase Reference)
NISTの化学物質情報	2-Nitro-«alpha»,«alpha»,«alpha»-trifluorotoluene(384-22-5)
EPAの化学物質情報	1-Nitro-2-(trifluoromethyl)benzene (384-22-5)

化学的特性

white to light yellow crystal powder

安全性と法規制

GHS 分類	DangerH301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]H311 (50%): Toxic in contact with skin [Danger 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 (50%): Fatal if inhaled [Danger Acute toxicity, inhalation]H331 (50%): Toxic if inhaled [Danger Acute toxicity, inhalation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]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.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.
輸送ラベル（DOT）	Poison
火災危険	This compound is combustible. (NTP, 1992)
健康有害性	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)
有害性の概要	Emergency treatment: Methemoglobinemia[HSDB] An irritant

用途

一般的な説明

Yellow crystals. Insoluble in water.