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3353-12-6

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Basic Information
CAS No.: 3353-12-6
Name: 4-METHYLPYRENE
Article Data: 17
Molecular Structure:
Molecular Structure of 3353-12-6 (4-METHYLPYRENE)
Formula: C17H12
Molecular Weight: 216.282
Synonyms: 4-Methylpyrene;
EINECS: 222-120-4
Density: 1.213 g/cm3
Boiling Point: 410 °C at 760 mmHg
Flash Point: 178.9 °C
PSA: 0.00000
LogP: 4.89240
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Specification

The Pyrene, 4-methyl-, with the CAS registry number 3353-12-6, is also known as AC1L2CSI. Its EINECS registry number is 222-120-4. This chemical's molecular formula is C17H12 and molecular weight is 216.27718. Its IUPAC name is called 4-methylpyrene.

Physical properties of Pyrene, 4-methyl-: (1)ACD/LogP: 5.63; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.63; (4)ACD/LogD (pH 7.4): 5.63; (5)ACD/BCF (pH 5.5): 11209.35; (6)ACD/BCF (pH 7.4): 11209.35; (7)ACD/KOC (pH 5.5): 27559.99; (8)ACD/KOC (pH 7.4): 27559.99; (9)Index of Refraction: 1.815; (10)Molar Refractivity: 77.28 cm3; (11)Molar Volume: 178.2 cm3; (12)Surface Tension: 55.8 dyne/cm; (13)Density: 1.213 g/cm3; (14)Flash Point: 178.9 °C; (15)Enthalpy of Vaporization: 63.65 kJ/mol; (16)Boiling Point: 410 °C at 760 mmHg; (17)Vapour Pressure: 1.48E-06 mmHg at 25°C.

Preparation of Pyrene, 4-methyl-: this chemical can be prepared by 2,7-di-tert-butyl-4-methylpyrene. This reaction will need reagent Nafion-H and solvent toluene. The reaction time is 24 hours. The yield is about 86%.

Pyrene, 4-methyl- can be prepared by 2,7-di-tert-butyl-4-methylpyrene

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC2=CC=CC3=C2C4=C(C=CC=C14)C=C3
(2)InChI: InChI=1S/C17H12/c1-11-10-14-6-2-4-12-8-9-13-5-3-7-15(11)17(13)16(12)14/h2-10H,1H3
(3)InChIKey: IXAFAYIIDHDJHN-UHFFFAOYSA-N