Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
4-Nitro-2-(2,5,5-trimethyl-[1,3]dioxan-2-yl)benzoic acid |
EINECS | N/A |
CAS No. | 217197-04-1 | Density | 1.262 g/cm3 |
PSA | 101.58000 | LogP | 3.06190 |
Solubility | N/A | Melting Point |
N/A |
Formula | C14H17NO6 | Boiling Point | 441.6 °C at 760 mmHg |
Molecular Weight | 295.292 | Flash Point | 220.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
4-nitro-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)benzoic acid; |
Article Data | 1 |
The 4-Nitro-2-(2,5,5-trimethyl-[1,3]dioxan-2-yl)benzoic acid, with the cas registry number 217197-04-1, has the systematic name of 4-nitro-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)benzoic acid. And the molecular formula of the chemical is C14H17NO6.
The characteristics of this chemical are as followings: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): 0.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.35; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 101.58 Å2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 73.51 cm3; (15)Molar Volume: 233.9 cm3; (16)Polarizability: 29.14×10-24cm3; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.262 g/cm3; (19)Flash Point: 220.9 °C; (20)Enthalpy of Vaporization: 73.67 kJ/mol; (21)Boiling Point: 441.6 °C at 760 mmHg; (22)Vapour Pressure: 1.41E-08 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC1(C)COC(C)(OC1)c2cc(ccc2C(O)=O)N(=O)=O
(2)InChI: InChI=1/C14H17NO6/c1-13(2)7-20-14(3,21-8-13)11-6-9(15(18)19)4-5-10(11)12(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
(3)InChIKey: GBUSGOLTSBLLGX-UHFFFAOYAO