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1,3-Propanediol,1,3-bis(4-aminobenzoate) (57609-64-0)

Identification
Name:1,3-Propanediol,1,3-bis(4-aminobenzoate)
Synonyms:1,3-Propanediol,bis(4-aminobenzoate) (9CI);1,3-Propanediol bis(p-aminobenzoate);1,3-Propanediol di-p-aminobenzoate;1,3-Propanediyl bis(p-aminobenzoate);1,3-Propylene bis(4-aminobenzoate);CUA 4;Cuamine CUA 4;Polacure 740;Polacure 740M;Trimethylene di-p-aminobenzoate;Trimethylene glycolbis(4-aminobenzoate);Trimethylene glycol bis(p-aminobenzoate);Trimethyleneglycol di-4-aminobenzoate;Trimethylene glycol di-p-aminobenzoate;Versalink740;Versalink 740M;Vibracure A 157;
CAS:57609-64-0
EINECS: 260-847-9
Molecular Formula: C17H18N2O4
Molecular Weight: 314.34
InChI: InChI=1/C17H18N2O4/c18-14-6-2-12(3-7-14)16(20)22-10-1-11-23-17(21)13-4-8-15(19)9-5-13/h2-9H,1,10-11,18-19H2
Molecular Structure: (C17H18N2O4) 1,3-Propanediol,bis(4-aminobenzoate) (9CI);1,3-Propanediol bis(p-aminobenzoate);1,3-Propanediol di-p...
Properties
Melting Point: 124-127 ºC
Flash Point: 257.4°C
Boiling Point: 547°Cat760mmHg
Density:1.14
Refractive index:1.622
Appearance:powder (granular)
Specification:

This chemical is called 1,3-Propanediol bis(4-aminobenzoate), and its systematic name is propane-1,3-diyl bis(4-aminobenzoate). With the molecular formula of C17H18N2O4, its molecular weight is 314.34. In addition, the CAS registry number of this chemical is 57609-64-0, and its product categories are C12 to C63; Carbonyl Compounds; Esters. However, this chemical is powder, and it should be stored in the sealed place which should be cool and dry.

Other characteristics of the 1,3-Propanediol bis(4-aminobenzoate) can be summarised as followings: (1)XLogP3: 3.7; (2)Rotatable Bond Count: 8; (3)Tautomer Count: 6; (4)Topological Polar Surface Area: 105; (5)Heavy Atom Count: 23; (6)Complexity: 350; (7)Covalently-Bonded Unit Count: 1; (8)ACD/LogP: 3.14; (9)# of Rule of 5 Violations: 0; (10)ACD/LogD (pH 5.5): 3.14; (11)ACD/LogD (pH 7.4): 3.14; (12)ACD/BCF (pH 5.5): 142.2; (13)ACD/BCF (pH 7.4): 142.38; (14)ACD/KOC (pH 5.5): 1209.19; (15)ACD/KOC (pH 7.4): 1210.71; (16)#H bond acceptors: 6; (17)#H bond donors: 4; (18)#Freely Rotating Bonds: 10; (19)Polar Surface Area: 59.08 Å2; (20)Index of Refraction: 1.622; (21)Molar Refractivity: 87.1 cm3; (22)Molar Volume: 247.1 cm3; (23)Polarizability: 34.53×10-24cm3; (24)Surface Tension: 58.4 dyne/cm; (25)Density: 1.14 g/cm3; (26)Flash Point: 257.4 °C; (27)Enthalpy of Vaporization: 82.62 kJ/mol; (28)Boiling Point: 547 °C at 760 mmHg; (29)Vapour Pressure: 5.11E-12 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:  The 1,3-Propanediol bis(4-aminobenzoate) is irritating to eyes, so you should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C(OCCCOC(=O)c1ccc(N)cc1)c2ccc(N)cc2
(2)InChI: InChI=1/C17H18N2O4/c18-14-6-2-12(3-7-14)16(20)22-10-1-11-23-17(21)13-4-8-15(19)9-5-13/h2-9H,1,10-11,18-19H2
(3)InChIKey: YPACMOORZSDQDQ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C17H18N2O4/c18-14-6-2-12(3-7-14)16(20)22-10-1-11-23-17(21)13-4-8-15(19)9-5-13/h2-9H,1,10-11,18-19H2
(5)Std. InChIKey: YPACMOORZSDQDQ-UHFFFAOYSA-N

Flash Point: 257.4°C
Safety Data
Hazard Symbols Xi: Irritant
 

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