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

이름 및 식별자

우선 이름: 1,2,4-Triazole-1-acetic acid
IUPAC: 2-(1,2,4-triazol-1-yl)acetic acid
현지명: 1,2,4-트리아졸-1-아세트산
영어명: 1,2,4-TRIAZOLE-1-ACETIC ACID
분자식: C4H5N3O2
분자량: 127.1

이름 및 동의어

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

이름 더 보기

1,2,4-트리아졸-1-아세트산AKOS 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -0.3
극성 표면적: 68 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 9
형식 전하: 0
복잡도: 116

물리화학적 성질

녹는점: 201 · 201-205℃
끓는 점: 376.9 · 376.9±44.0 °C(Predicted)
밀도: 1.53 · 1.53±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
용해도: DMSO(적게), 메탄올(약간)에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 3.27 · 3.27±0.12(Predicted)
색상: Faint brown
수용성: 물에 용해됩니다.
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-]
EPA: 1 H-1,2,4-Triazole-1-acetic · 1H-1,2,4-Triazole-1-acetic acid (28711-29-7)

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 2건

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%)

독성 정보

RAIS Toxicity Values · 4건

0.1

OPP

0.09

OPP

EPA Human Health Benchmarks for Pesticides · 6건

Triazole Acetic Acid

0.1

3000

Females 13-49 yrs

0.09

500

규제 정보

Regulatory Information · 2건

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)

안전 데이터

wgk: WGK 3
HS 번호: 2933998090
hazard_code: C,Xi
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

Use Classification · 2건

Transformation products

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

응용 분야

용도1H-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