2-((2,6-ジフルオロフェニル)アミノ)-2-オキソ酢酸

[(2,6-Difluorophenyl)carbamoyl]formic acid

HCID 28710784

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1018295-42-5
標準SMILES: O=C(O)C(=O)Nc1c(F)cccc1F
InChIKey: XKMPHIMGYLKQKV-UHFFFAOYSA-N
分子式: C8H5F2NO3
平均分子量: 201.13 g/mol

名称と識別子

優先名称: [(2,6-Difluorophenyl)carbamoyl]formic acid
IUPAC: 2-(2,6-difluoroanilino)-2-oxoacetic acid
現地名: 2-((2,6-ジフルオロフェニル)アミノ)-2-オキソ酢酸
英語名: 2,6-Difluoroanilino(oxo)acetic acid
分子式: C8H5F2NO3
分子量: 201.13

名称と別名

1018295-42-5[(2,6-difluorophenyl)carbamoyl]formic acid((2,6-difluorophenyl)carbamoyl)formic acidRefChem:389664826-296-92-((2,6-Difluorophenyl)amino)-2-oxoacetic acid2,6-Difluoroanilino(oxo)acetic acidMFCD100185172-(2,6-difluoroanilino)-2-oxoacetic acid2-[(2,6-Difluorophenyl)amino]-2-oxoacetic AcidSCHEMBL22390700TQB29542

名称をさらに表示

2-((2,6-ジフルオロフェニル)アミノ)-2-オキソ酢酸2-((2,6-Difluorophenyl)Amino)-2-OxoaceAcetic acid, 2-[(2,6-difluorophenyl)amino]-2-oxo-[(2,6-difluorophenyl)carbamoyl]formic acid - [D92246]2-((2,6-difluorophenyl)amino)-2-oxoacetic acid(WXC05446)

AKOS009480317AS-55056SY1268042-(2,6-difluoroanilino)-2-oxo-acetic acidCS-0215916[(2,6-Difluorophenyl)amino](oxo)acetic acidEN300-309565W13084

データベース識別子

CAS: 1018295-42-5
PubChem CID: 28710784
EC Number: 826-296-9

物性

構造計算による物性

XLogP: 0.6
極性表面積: 66.4 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 237

物理化学的性質

比重(密度): 1.601 · 1.601±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, sealed storage, away from moisture
外見: 粉
酸解離定数(Pka): 2.73 · 2.73±0.40(Predicted)
InChI: InChI=1S/C8H5F2NO3/c9-4-2-1-3-5(10)6(4)11-7(12)8(13)14/h1-3H,(H,11,12)(H,13,14)
InChIKey: XKMPHIMGYLKQKV-UHFFFAOYSA-N
SMILES: C(O)(=O)C(NC1=C(F)C=CC=C1F)=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.