CAS No.5344-97-8,3,5-Dimethyl-4-nitrophenol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5344-97-8
Name:	3,5-Dimethyl-4-nitrophenol
Article Data:	17

Formula:	C₈H₉NO₃
Molecular Weight:	167.164
Synonyms:	3,5-dimethyl-4-nitro-phenol;
Density:	1.263 g/cm³
Melting Point:	107-108 °C(Solv: hydrochloric acid (7647-01-0))
Boiling Point:	311.8 °C at 760 mmHg
Flash Point:	139.8 °C
PSA:	66.05000
LogP:	2.44040

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Specification

This chemical is called 3,5-Xylenol, 4-nitro-, and its systematic name is 3,5-Dimethyl-4-nitrophenol. With the molecular formula of C₈H₉NO₃, its molecular weight is 167.16. The CAS registry number of the chemical is 5344-97-8.

Other characteristics of 3,5-Xylenol, 4-nitro- can be summarised as followings: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 2.28; (5)ACD/BCF (pH 5.5): 45.64; (6)ACD/BCF (pH 7.4): 28.21; (7)ACD/KOC (pH 5.5): 535.08; (8)ACD/KOC (pH 7.4): 330.74; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.05 Å²; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 44.32 cm³; (15)Molar Volume: 132.2 cm³; (16)Polarizability: 17.57×10^-24cm³; (17)Surface Tension: 50.7 dyne/cm; (18)Density: 1.263 g/cm³; (19)Flash Point: 139.8 °C; (20)Enthalpy of Vaporization: 57.48 kJ/mol; (21)Boiling Point: 311.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000299 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)c1c(cc(O)cc1C)C
2.InChI: InChI=1/C8H9NO3/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4,10H,1-2H3
3.InChIKey: MMLPWOHLKRXZJA-UHFFFAOYAD
4.Std. InChI: InChI=1S/C8H9NO3/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4,10H,1-2H3
5.Std. InChIKey: MMLPWOHLKRXZJA-UHFFFAOYSA-N