1H-1,2,3-トリアゾール-5-カルボン酸

4-Carboxy-1,2,3-triazole

HCID 140120

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 16681-70-2
標準SMILES: O=C(O)c1cn[nH]n1
InChIKey: GTODOEDLCNTSLG-UHFFFAOYSA-N
分子式: C3H3N3O2
平均分子量: 113.076 g/mol
単同位体質量: 113.02252634

名称と識別子

優先名称: 4-Carboxy-1,2,3-triazole
IUPAC: 2H-1,2,3-Triazole-4-carboxylic acid
現地名: 1H-1,2,3-トリアゾール-5-カルボン酸
英語名: 1,2,3-TRIAZOLE-4-CARBOXYLIC ACID
分子式: C3H3N3O2
分子量: 113.07

名称と別名

1H-1,2,3-トリアゾール-5-カルボン酸1H-1,2,3-トリアゾール-4-カルボン酸3H-[1,2,3]トリアゾール-4-カルボン酸1H-1,2,3-TRIAZOLE-4-CARBOXYLIC ACID1H-1,2,3-Triazole-5-carboxylic acidSKL571Fluorescein Impurity 85-Carboxy-1,2,3-triazole2H-triazole-4-carboxylic acid1,2,3-TRIAZOLE-5-CARBOXYLIC ACID1,2,3-TRIAZOLE-4-CARBOXYLIC ACID1H-1,2,3-Triazol-5-carboxylic acid

名称をさらに表示

3H-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID

データベース識別子

CAS: 16681-70-2
PubChem CID: 140120
DTXSID: DTXSID80168192
EC Number: 689-203-9
Nikkaji: J2.822.812K

物性

構造計算による物性

XLogP: -0.5
極性表面積: 78.9 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 8
形式電荷: 0
複雑度: 105

物理化学的性質

融点: 213 °C · 213 °C(Solv: water (7732-18-5))
沸点: 446.2 · 446.2±18.0 °C(Predicted)
比重(密度): 1.694 · 1.694±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: solid
酸解離定数(Pka): 1 · pK1:3.22;pK2:8.73 (25°C)
InChI: 1S/C3H3N3O2/c7-3(8)2-1-4-6-5-2/h1H,(H,7,8)(H,4,5,6)
InChIKey: GTODOEDLCNTSLG-UHFFFAOYSA-N
SMILES: OC(=O)c1c[nH]nn1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 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.