Flusilazole (HCID 73675)

名称と識別子

優先名称: Flusilazole
IUPAC: bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane
現地名: フルシラゾール
英語名: Flusilazole
分子式: C16H15F2N3Si
分子量: 315.4

名称と別名

Flusilazole85509-19-9NustarFlusilazolOlympPunchFluzilazolSanctionDPX-H 6573DTXSID3024235F3WG2VVD87Bis(4-fluorophenyl)methyl(1H-1,2,4-triazol-1-ylmethyl)silane

名称をさらに表示

1-[[ビス(4-フルオロフェニル)メチルシリル]メチル]-1H-1,2,4-トリアゾールフルシラゾール標準品フルシラゾールCS_N-12003-100MG_フルシラゾールフルシラゾール STANDARDフルシラゾール Standard, 100 µg/mL in MeOHパンチ1-{[ビス(4-フルオロフェニル)(メチル)シリル]メチル}-1H-1,2,4-トリアゾールヌスタルメチルビス(4-フルオロフェニル)(1H-1,2,4-トリアゾール-1-イルメチル)シランFlusiazoleMTDHLyric3D3AEG1Cursor

DPX-H65731-((Bis(4-fluorophenyl)(methyl)silyl)methyl)-1H-1,2,4-triazoleDTXCID704235CHEBI:819221-{[bis(4-fluorophenyl)(methyl)silyl]methyl}-1H-1,2,4-triazole1H-1,2,4-Triazole, 1-((bis(4-fluorophenyl)methylsilyl)methyl)-bis(4-fluorophenyl)(methyl)(1H-1,2,4-triazol-1-ylmethyl)silane1H-1,2,4-Triazole, 1-[[bis(4-fluorophenyl)methylsilyl]methyl]-

データベース識別子

CAS: 85509-19-9
PubChem CID: 73675
DTXSID: DTXSID3024235
ChEMBL: CHEMBL1900522
ChEBI: CHEBI:81922
UNII: F3WG2VVD87
EC Number: 617-717-5
Nikkaji: J791.573J

物性

構造計算による物性

極性表面積: 30.7 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 22
形式電荷: 0
複雑度: 333

実験および物理化学的性質

LogP3.70

Melting Point48 °C

Physical DescriptionSolid

Ionization Efficiency · 6 件

Positive

3.88

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Kovats Retention Index · 2 件

2184.1；2194.3

2202；2192.3；2185.6；2190.8

Collision Cross Section174.9 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3024235]；176.6 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID3024235]

物理化学的性質

融点: 55 ° · 55°
沸点: 393 °C · 393 °C [760mmHg]
比重(密度): 1.17 · 1.17
蒸気圧: 3.9 x · 3.9 x l0-8 Pa (25 °C)
屈折率: 1.563 · 1.563
闪点: 192 °C · 192°C
貯蔵温度: 0 · 0-6°C
溶解性: 100 mg/mL · DMSO : 100 mg/mL (317.07 mM; Need ultrasonic)
酸解離定数(Pka): 2.5 at · 2.5 at 25℃
水溶解度: 900 mg・l-1 · 900mg・l-1 (pH1.1) 50mg・l-1 (pH5.7)、45mg・l-1 (pH7.8)、25℃
外見: Solid
色: White to off-white
由来生物: mouse
Merck: 13 · 13,4232
BRN: 5824097 · 5824097
Henry's Law Constant: 2.7 · 2.7×101 mol/(m3Pa) at 25℃, Barcelo and Hennion (1997)
主な用途: 農業洗浄剤化粧品環境食品および飲料パーソナルケア
InChI: 1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
InChIKey: FQKUGOMFVDPBIZ-UHFFFAOYSA-N
SMILES: C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3
CAS データベース: 85509 · 85509-19-9(CAS DataBase Reference)
EPAの化学物質情報: Flusilazole (85509-19-9)

化学的性質

化学的特性Brown-red viscous liquid

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]；H351: Suspected of causing cancer [Warning Carcinogenicity]；H360D ***: May damage the unborn child [Danger Reproductive toxicity]；H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P203, P264, P270, P273, P280, P301+P317, P318, P330, P391, P405, and P501 (click each P-code to see the statement)

Danger

危険有害性情報

Regulatory Information · 5 件

Hazard Traits - Reproductive Toxicity；Authoritative List - EC Annex VI CMRs - Cat. 1B；Report - if used as a fragrance or flavor ingredient

Regulation (EC) No 396/2005 (amended)

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

06/133/EC, Reg. (EU) 2022/801, Reg. (EU) No 540/2011

Flusilazole: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and Categories · 3 件

Acute Tox. 4 (100%)；Carc. 2 (100%)；Repr. 1B (65.1%)；Repr. 1B (34.9%)；Aquatic Chronic 2 (100%)

Carcinogenicity - category 2；Reproductive toxicity - category 1B；Acute toxicity - category 4；Hazardous to the aquatic environment (chronic) - category 2

Carc. 2；Repr. 1B；Acute Tox. 4 *；Aquatic Chronic 2

毒性情報

Target OrgansHepatic

Health EffectsFlusilazole can cause testicular Leydig-cell tumours and bladder tumours in rats and hepatocellular tumours in mouse. An increased gestation length and increased placental weight have been found in the reproductive toxicity studies.

Toxicity Summary · 1 件

Flusilazole has a dose-related inhibition of serum testosterone and estradiol concentrations in rats. This inhibition of testosterone and estradiol biosynthesis may disrupt the hypothalamus–pituitary–testis axis, resulting in overstimulation of the testicular endocrine tissues and increase the risk of Leydig-cell tumours.

Signs and Symptoms · 1 件

Symptoms include weight loss, weakness, lethargy, alopecia and diarrhoea. At higher dose, prostration, salivation, laboured breathing, convulsions, and loss of righting reflex would be expected. Flusilazole can also cause mild erythema at the site of application.

EPA IRIS Information · 3 件

NuStar

Hepatic

7 x 10 ^-4 mg/kg-day

Carcinogen ClassificationNot listed by IARC.

法規制情報

Regulatory Information · 5 件

Hazard Traits - Reproductive Toxicity；Authoritative List - EC Annex VI CMRs - Cat. 1B；Report - if used as a fragrance or flavor ingredient

Regulation (EC) No 396/2005 (amended)

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

06/133/EC, Reg. (EU) 2022/801, Reg. (EU) No 540/2011

Flusilazole: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

安全データ

wgk: 3
rtecs: XZ4105000
ridadr: UN 2588
毒性: LD50 in male, female rats (mg/kg): 1110, 674 orally; in rabbits >2000 dermally (Fort, Moberg)
risk_code: 61-22-40-51/53
hazard_code: T;N,N,T
safety_code: 53-45-61
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Carc. 2Repr. 1B
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

薬理情報

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

Cellular LocationsMembrane