4-[2-(4-tert-butylphenyl)ethoxy]quinazoline

• ChemBase ID: 157095
• Molecular Formular: C20H22N2O
• Molecular Mass: 306.40148
• Monoisotopic Mass: 306.17321333
• SMILES: CC(C)(C)c1ccc(cc1)CCOc1c2ccccc2ncn1
• Canonical SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
• InChI: InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3
• InChIKey: DMYHGDXADUDKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-tert-butylphenyl)ethoxy]quinazoline
• IUPAC Traditional name: fenazaquin
• Synonyms: Fenazaquin; 喹螨醚

Database IDs

• CAS Number: 120928-09-8
• EC Number: 410-580-0
• MDL Number: MFCD01656049
• Beilstein Number: 8331263
• PubChem SID: 162251232; 24869759
• PubChem CID: 86356

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4195967
• LogD (pH = 7.4): 5.420034
• Log P: 5.420039
• Molar Refractivity: 93.6107 cm^3
• Polarizability: 37.297268 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: VA1382000
• 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: 20-25-50/53
• Safety Statements: 37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H332-H410
• GHS Precautionary statements: P273-P301 + P310-P501
• Personal Protective Equipment: dust mask type N95 (US), 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): C20H22N2O

DETAILS

Sigma Aldrich - 31635

Legal Information
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