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6970-19-0

Basic Information
CAS No.: 6970-19-0
Name: Benzoic acid,3,4,5-triethoxy-
Molecular Structure:
Molecular Structure of 6970-19-0 (Benzoic acid,3,4,5-triethoxy-)
Formula: C13H18O5
Molecular Weight: 254.279
Synonyms: 3,4,5-Triethoxybenzoicacid;NSC 66202;Benzoic acid, 3,4,5-triethoxy-;
EINECS: 230-192-3
Density: 1.137 g/cm3
Melting Point: 109-112 °C
Boiling Point: 372.3 °C at 760 mmHg
Flash Point: 135.7 °C
Solubility:
Appearance: beige amorphous powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 24/25-37/39-26
Transport Information:
PSA: 64.99000
LogP: 2.58090
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Specification

The Benzoic acid,3,4,5-triethoxy-, with the CAS registry number 6970-19-0 and EINECS registry number 230-192-3, has the systematic name of 3,4,5-triethoxybenzoic acid. It is a kind of beige amorphous powder, and belongs to the following product categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. And the molecular formula of the chemical is C13H18O5.

The characteristics of Benzoic acid,3,4,5-triethoxy- are as followings: (1)ACD/LogP: 3.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.27; (4)ACD/LogD (pH 7.4): 0.67; (5)ACD/BCF (pH 5.5): 15.82; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 112.36; (8)ACD/KOC (pH 7.4): 2.83; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 67.11 cm3; (15)Molar Volume: 223.4 cm3; (16)Polarizability: 26.6×10-24cm3; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.137 g/cm3; (19)Flash Point: 135.7 °C; (20)Enthalpy of Vaporization: 65.35 kJ/mol; (21)Boiling Point: 372.3 °C at 760 mmHg; (22)Vapour Pressure: 3.34E-06 mmHg at 25°C.

Uses of 4-Pyridinemethanamine,N-methyl-: It can be used to produce C26H34O9. This reaction will need menstruum ethanol. The reaction time is 1 hour with heating, and the yield is about 36%. 


 
You should be cautious while dealing with this chemical. It irritates to respiratory system and skin. Therefore, you had better take the following instructions: Avoid contact with skin and eyes; Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1cc(OCC)c(OCC)c(OCC)c1
(2)InChI: InChI=1/C13H18O5/c1-4-16-10-7-9(13(14)15)8-11(17-5-2)12(10)18-6-3/h7-8H,4-6H2,1-3H3,(H,14,15)
(3)InChIKey: YCENSLDYFDZUMO-UHFFFAOYAV