3-(2,4-dichlorophenyl)-6-fluoro-2-(1H-1,2,4-triazol-1-yl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 157968
• Molecular Formular: C16H8Cl2FN5O
• Molecular Mass: 376.1720232
• Monoisotopic Mass: 375.00899348
• SMILES: c1cc2c(cc1F)c(=O)n(c(n2)n1cncn1)c1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
• InChI: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H
• InChIKey: IJJVMEJXYNJXOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenyl)-6-fluoro-2-(1H-1,2,4-triazol-1-yl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: fluquinconazole
• Synonyms: Castellan; 3-(2,4-Dichlorophenyl)-6-fluoro-2-(1H-1,2,4-trizol-1-yl)quinazolin-4(3H)-one; Fluquinconazole; 3-(2,4-二氯苯基)-6-氟代-2-(1H-1,2,4-三氮唑-1-基)喹唑啉-4(3H)-酮; 氟喹唑

Database IDs

• CAS Number: 136426-54-5
• EC Number: 411-960-9
• MDL Number: MFCD01632338
• PubChem SID: 162252104; 24869884
• PubChem CID: 86417

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6708612
• LogD (pH = 7.4): 3.6708617
• Log P: 3.6708617
• Molar Refractivity: 104.9057 cm^3
• Polarizability: 33.858524 Å^3
• Polar Surface Area: 63.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21-23/25-38-48/25-50/53
• Safety Statements: 36/37/39-38-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H331-H372-H410
• GHS Precautionary statements: P273-P314-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H8Cl2FN5O

DETAILS

Sigma Aldrich - 46301

Legal Information
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