1,2,4-Triazole-1-acetic acid (HCID 1810180)

名称と識別子

優先名称: 1,2,4-Triazole-1-acetic acid
IUPAC: 2-(1,2,4-triazol-1-yl)acetic acid
現地名: [1,2,4]トリアゾール-1-イル-酢酸
英語名: 1,2,4-TRIAZOLE-1-ACETIC ACID
分子式: C4H5N3O2
分子量: 127.1

名称と別名

28711-29-71,2,4-Triazole-1-acetic acid1H-1,2,4-Triazole-1-acetic acid1,2,4-triazol-1-ylacetic acidUNII-W3ASK2WBNHW3ASK2WBNHDTXSID90365231Azole-TP 1,2,4 triazole acetic acidRefChem:71533DTXCID403162732-(1H-1,2,4-Triazol-1-yl)acetic acid2-(1,2,4-triazol-1-yl)acetic acid

名称をさらに表示

[1,2,4]トリアゾール-1-イル-酢酸2-(1H-1,2,4-トリアゾール-1-イル)酢酸 HYDROCHLORIDE1,2,4-トリアゾール-1-酢酸1H-1,2,4-トリアゾール-1-酢酸1H-1,2,4-トリアゾール-1-酢酸, 97%AKOS MSC-0008TRIAZOLEACETICACIDTIMTEC-BB SBB010156Prothioconazole Impurity 131,2,4-1H-TRIAZOLE-ACETIC ACID2-(1,2,4-TRIAZOL-1-YL)ACETATE1H-1,2,4-Triazole-1-acetic aci

(1H-1,2,4-Triazol-1-yl)acetic acid[1,2,4]Triazol-1-yl-acetic acidMFCD00036051(1,2,4-triazol-1-yl)acetic acidF3230-00241H-1,2,4-triazol-1-ylacetic acid2-(1,2,4-triazolyl)acetic acid1H-1,2,4-Triazole-1-aceticacid

データベース識別子

CAS: 28711-29-7
PubChem CID: 1810180
DTXSID: DTXSID90365231
UNII: W3ASK2WBNH
EC Number: 681-716-6
Nikkaji: J2.447.098I

物性

構造計算による物性

XLogP: -0.3
極性表面積: 68 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 9
形式電荷: 0
複雑度: 116

物理化学的性質

融点: 201 · 201-205℃
沸点: 376.9 · 376.9±44.0 °C(Predicted)
比重(密度): 1.53 · 1.53±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
溶解性: DMSO (Sparingly), Methanol (Slightly)
外見: solid
酸解離定数(Pka): 3.27 · 3.27±0.12(Predicted)
色: Faint brown
水溶解度: 水に溶ける。
InChI: 1S/C4H5N3O2/c8-4(9)1-7-3-5-2-6-7/h2-3H,1H2,(H,8,9)/p-1
InChIKey: RXDBSQXFIWBJSR-UHFFFAOYSA-M
SMILES: [n]1(ncnc1)CC(=O)[O-]
CAS データベース: 28711 · 28711-29-7(CAS DataBase Reference)
EPAの化学物質情報: 1 H-1,2,4-Triazole-1-acetic · 1H-1,2,4-Triazole-1-acetic acid (28711-29-7)

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 (100%): 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 35 reports by companies from 5 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.

危険有害性情報

Regulatory Information · 2 件

Regulation (EC) No 1107/2009 (amended)

Triazole Acetic Acid is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

毒性情報

RAIS Toxicity Values · 4 件

0.1

OPP

0.09

OPP

EPA Human Health Benchmarks for Pesticides · 6 件

Triazole Acetic Acid

0.1

3000

Females 13-49 yrs

0.09

500

法規制情報

Regulatory Information · 2 件

Regulation (EC) No 1107/2009 (amended)

Triazole Acetic Acid is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)

安全データ

wgk: WGK 3
hs_code: 2933998090
hazard_code: C,Xi
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

Use Classification · 2 件

Transformation products

Environmental transformation -> Pesticide transformation products (metabolite, successor)

応用分野

使用1H-1,2,4-Triazole-1-acetic acid is used to produce (1-hydroxy-1-phosphono-2-[1,2,4]triazol-1-yl-ethyl)-phosphonic acid at the temperature of 100 - 110°C. It will need reagent H3PO4, PCl3 and solvent chlorobenzene