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80568-96-3

Basic Information
CAS No.: 80568-96-3
Name: 5-M-TOLYL-2H-PYRAZOL-3-YLAMINE
Article Data: 2
Molecular Structure:
Molecular Structure of 80568-96-3 (5-M-TOLYL-2H-PYRAZOL-3-YLAMINE)
Formula: C10H11N3
Molecular Weight: 173.217
Synonyms: 3-(3-Methylphenyl)-1H-pyrazol-5-amine;
Density: 1.196 g/cm3
Melting Point: 86-89°C
Boiling Point: 430.24 °C at 760 mmHg
Flash Point: 243.84 °C
Hazard Symbols: Xi,Xn
Risk Codes: 22-36/37/38
Safety: 26
PSA: 54.70000
LogP: 2.54850
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Specification

The 1H-Pyrazol-3-amine,5-(3-methylphenyl)-, with the CAS registry number 80568-96-3, is also known as 3-(3-Methylphenyl)-1H-pyrazol-5-amine. This chemical's molecular formula is C10H11N3 and molecular weight is 173.21. What's more, both its IUPAC name and systematic name are the same which is called 5-(3-Methylphenyl)-1H-pyrazol-3-amine. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 1H-Pyrazol-3-amine,5-(3-methylphenyl)- are: (1)ACD/LogP: 2.279; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 2.28; (5)ACD/BCF (pH 5.5): 29.15; (6)ACD/BCF (pH 7.4): 31.72; (7)ACD/KOC (pH 5.5): 379.75; (8)ACD/KOC (pH 7.4): 413.13; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 54.7 Å2; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 52.43 cm3; (15)Molar Volume: 144.82 cm3; (16)Polarizability: 20.785×10-24cm3; (17)Surface Tension: 56.971 dyne/cm; (18)Density: 1.196 g/cm3; (19)Flash Point: 243.84 °C; (20)Enthalpy of Vaporization: 68.567 kJ/mol; (21)Boiling Point: 430.24 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: n2c(cc(c1cc(ccc1)C)n2)N
(2) InChI: InChI=1S/C10H11N3/c1-7-3-2-4-8(5-7)9-6-10(11)13-12-9/h2-6H,1H3,(H3,11,12,13)
(3) InChIKey: KRRSPSCILJPKSA-UHFFFAOYSA-N