Uniconazole

HCID 6436604CAS 83657-22-1

기본 정보

표준 SMILES: CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1)n1cncn1
InChIKey: YNWVFADWVLCOPU-MDWZMJQESA-N
분자식: C15H18ClN3O
평균 분자량: 291.77 g/mol
단동위원소 질량: 291.1138399

이름 및 식별자

우선 이름: Uniconazole
IUPAC: (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
영어명: Uniconazole
분자식: C15H18ClN3O
분자량: 291.78

이름 및 동의어

Uniconazole83657-22-1R4ATA06H501H-1,2,4-Triazole-1-ethanol, beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-, (betaE)-RefChem:901125CHEBI:380001H-1,2,4-triazole-1-ethanol, beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanolUniconazole [ISO](E)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol76714-83-5XE 1019D

이름 더 보기

UNICONAZOLE-Ps3307(e)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-penten-3-ols07S-327s327dMajicm13144prunitS-3307

S 3307DMFCD01678674BRN 0662790(1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol(E)-(RS)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-olFenpentezolSumagic

데이터베이스 식별자

CAS: 83657-22-1
PubChem CID: 6436604
DTXSID: DTXSID7032505
ChEMBL: CHEMBL138177
ChEBI: CHEBI:86428
UNII: R4ATA06H50
EC Number: 617-483-4
Nikkaji: J243.011H

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 50.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 20
형식 전하: 0
복잡도: 346

실험 및 물리화학적 성질

Kovats Retention Index2193；2175.4

물리화학적 성질

녹는점: 150 · 150-160°C
끓는 점: 474.6 · 474.6±55.0 °C(Predicted)
밀도: 1.18 · 1.18±0.1 g/cm3(Predicted)
저장 조건: 0 · 0-6°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 13.07 · 13.07±0.20(Predicted)
물리적 상태: Solid
색상: 흰색에서 황백색까지
주요 응용: 농업환경
InChI: InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+
InChIKey: YNWVFADWVLCOPU-JYRVWZFOSA-N
SMILES: C(/N1N=CN=C1)(\C(O)C(C)(C)C)=C\C1C=CC(=CC=1)Cl
NIST: 1 H-1,2,4-triazole-1-ethanol, · 1H-1,2,4-triazole-1-ethanol, «beta»-((4-chlorophenyl)methylene)-«alpha»-(1,1-dimethylethyl)-,(e)-(.+/-.)-(83657-22-1)
EPA: Uniconazole (83657-22-1)

화학적 성질 · 1건

The substance appears as an off-white to light tan Solid. It can dissolve in water with a solubility of 14.3mg/L at 24°C. It is also soluble in acetone, methanol, ethyl acetate, and other organic solvents. It has low toxicity to humans and animals, but medium toxicity to fish.

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 22
hazard_code: Xn
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationChemicals that kill or inhibit the growth of fungi in agricultural applications, on wood, plastics, or other materials, in swimming pools, etc.