2-アミノ-4,4,4-トリフルオロ酪酸塩酸塩

2-Amino-4,4,4-trifluorobutanoic acid

HCID 353083

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 15959-93-0
標準SMILES: NC(CC(F)(F)F)C(=O)O
InChIKey: AQPCXCOPDSEKQT-UHFFFAOYSA-N
分子式: C4H6F3NO2
平均分子量: 157.09 g/mol
単同位体質量: 157.03506292

名称と識別子

優先名称: 2-Amino-4,4,4-trifluorobutanoic acid
IUPAC: 2-amino-4,4,4-trifluorobutanoic acid
現地名: 2-アミノ-4,4,4-トリフルオロ酪酸塩酸塩
英語名: 2-Amino-4,4,4-trifluoro-n-butyric acid hydrochloride
分子式: C4H6F3NO2
分子量: 157.09

名称と別名

2-amino-4,4,4-trifluorobutanoic acidDTXSID20936130RefChem:4639752-A-TFBADTXCID10136474315959-93-02-Amino-4,4,4-trifluorobutyric acidButanoic acid, 2-amino-4,4,4-trifluoro-MFCD000414172-AMINO-4,4,4-TRIFLUORO-N-BUTYRIC ACID HYDROCHLORIDE2-Amino-4,4,4-trifluoro-butanoic acidNSC600193

名称をさらに表示

2-アミノ-4,4,4-トリフルオロ酪酸塩酸塩2-アミノ-4,4,4-トリフルオロ酪酸2-Amino-4,4,4-trifluorobutanoic acid hydrochloride2-Amino-4,4,4-trifluorobutyricacid97%2-Amino-4,4,4-trifluorobutyric acid 97%2-Amino-4,4,4-trifluoro-n-butyric acid HCl4,4,4-TRIFLUORO-ALPHA-HOMOALANINE HYDROCHLORIDE2-AMINO-4,4,4-TRIFLUOROBUTYRIC ACID HYDROCHLORIDE2-Amino-4,4,4-trifluorobutyric Acid Hydrochloride >

3-TrifluoromethylalanineSCHEMBL76553SBB0170522-amino-4,4,4-trifluorobutanoicacidAKOS000175581AKOS017344483AB68601AB71803

データベース識別子

CAS: 15959-93-0
PubChem CID: 353083
DTXSID: DTXSID20936130
EC Number: 672-765-4
Nikkaji: J2.544.160E

物性

構造計算による物性

XLogP: -1.9
極性表面積: 63.3 Å²
水素結合供与体数: 2
水素結合受容体数: 6
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 133

物理化学的性質

融点: 250 °C · 250°C (dec.)
沸点: 185.2 · 185.2±40.0 °C(Predicted)
比重(密度): 1.432 · 1.432±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: powder to crystaline
酸解離定数(Pka): 1.92 · 1.92±0.10(Predicted)
色: White to Light yellow to Light orange
BRN: 1769355 · 1769355
InChI: InChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)
InChIKey: AQPCXCOPDSEKQT-UHFFFAOYSA-N
SMILES: C(O)(=O)C(N)CC(F)(F)F
CAS データベース: 15959 · 15959-93-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 8 reports by companies from 3 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.