2-ニトロ-4-(トリフルオロメチル)安息香酸

2-Nitro-4-(trifluoromethyl)benzoic acid

HCID 642096

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 320-94-5
標準SMILES: O=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: MYSAXQPTXWKDPQ-UHFFFAOYSA-N
分子式: C8H4F3NO4
平均分子量: 235.12 g/mol
単同位体質量: 235.00924227

名称と識別子

優先名称: 2-Nitro-4-(trifluoromethyl)benzoic acid
IUPAC: 2-nitro-4-(trifluoromethyl)benzoic acid
現地名: 2-ニトロ-4-(トリフルオロメチル)安息香酸
英語名: 2-Nitro-4-trifluoromethylbenzoic acid
分子式: C8H4F3NO4
分子量: 235.12

名称と別名

2-nitro-4-(trifluoromethyl)benzoic acid2-nitro-4-trifluoromethylbenzoic acid4-(trifluoromethyl)-2-nitrobenzoic acidUNII-K9M35SV4P3K9M35SV4P3alpha,alpha,alpha-Trifluoro-2-nitro-p-toluic acidDTXSID00348974p-Toluic acid, alpha,alpha,alpha-trifluoro-2-nitro-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-NITRO-P-TOLUIC ACIDP-TOLUIC ACID, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-NITRO-RefChem:88672DTXCID90300046

名称をさらに表示

2-ニトロ-4-(トリフルオロメチル)安息香酸2‐ニトロ‐4‐(トリフルオロメチル)安息香酸2NTF-BOA2-Nitro-4-(trifLBUTTPARK 24\10-94RARECHEM AL BO 02892-Nitro-4-trifluoromNitrotrifluoromethylbenzoicacidNitro-4-(trifluoroMethyl)benzoi2-nitro-α,α,α-trifluor-p-toluic acidα,α,α-Trifluoro-2-nitro-p-toluic Acid

626-920-8InChI=1/C8H4F3NO4/c9-8(10,11)4-1-2-5(7(13)14)6(3-4)12(15)16/h1-3H,(H,13,14320-94-5NTFAbenzoic acid, 2-nitro-4-(trifluoromethyl)-MFCD00007142C8H4F3NO4TD1064

データベース識別子

CAS: 320-94-5
PubChem CID: 642096
DTXSID: DTXSID00348974
UNII: K9M35SV4P3
EC Number: 439-400-9、626-920-8
Nikkaji: J1.362.014H

物性

構造計算による物性

XLogP: 1.7
極性表面積: 83.1 Å²
水素結合供与体数: 1
水素結合受容体数: 7
回転可能結合数: 1
重原子数: 16
形式電荷: 0
複雑度: 299

物理化学的性質

融点: 134 · 134-138 °C(lit.)
沸点: 306.6 · 306.6±42.0 °C(Predicted)
比重(密度): 1.596 · 1.596±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO、メタノール
酸解離定数(Pka): 1.7 · 1.70±0.25(Predicted)
外見: 結晶性粉末
色: ペールイエロー
BRN: 1985588 · 1985588
InChI: 1S/C8H4F3NO4/c9-8(10,11)4-1-2-5(7(13)14)6(3-4)12(15)16/h1-3H,(H,13,14)
InChIKey: MYSAXQPTXWKDPQ-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(cc1[N+]([O-])=O)C(F)(F)F
CAS データベース: 320 · 320-94-5(CAS DataBase Reference)

化学的性質

化学的特性Off-White to Pale Yellow Solid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.

Warning

H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.