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Name |
Benzoic acid,4-(1-piperazinyl)- |
EINECS | N/A |
CAS No. | 85474-75-5 | Density | 1.211 g/cm3 |
PSA | 52.57000 | LogP | 1.18820 |
Solubility | N/A | Melting Point |
295 °C |
Formula | C11H14N2O2 | Boiling Point | 424.7 °C at 760 mmHg |
Molecular Weight | 206.244 | Flash Point | 210.6 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-36/37/39 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
1-(4-Carboxyphenyl)piperazine;4-Piperazin-1-yl-benzoic acid;4-Piperazinylbenzoic acid; |
Article Data | 3 |
The IUPAC name of Benzoic acid,4-(1-piperazinyl)- is 4-piperazin-1-ylbenzoic acid. With the CAS registry number 85474-75-5, it is also named as 1-(4-Carboxyphenyl)piperazine. The product's categories are Pharmacetical; Piperazines. In addition, its molecular formula is C11H14N2O2 and its molecular weight is 206.24.
The other characteristics of Benzoic acid,4-(1-piperazinyl)- can be summarized as: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.75; (4)ACD/LogD (pH 7.4): -1.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 32.78 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 56.73 cm3; (15)Molar Volume: 170.2 cm3; (16)Polarizability: 22.49×10-24cm3; (17)Surface Tension: 48.5 dyne/cm; (18)Density: 1.211 g/cm3; (19)Flash Point: 210.6 °C; (20)Melting Point: 295 °C; (21)Enthalpy of Vaporization: 71.6 kJ/mol; (22)Boiling Point: 424.7 °C at 760 mmHg; (23)Vapour Pressure: 5.71E-08 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)c1ccc(cc1)N2CCNCC2
(2)InChI: InChI=1/C11H14N2O2/c14-11(15)9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2,(H,14,15)
(3)InChIKey: IAGYKSQGLCAAAD-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C11H14N2O2/c14-11(15)9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2,(H,14,15)
(5)Std. InChIKey: IAGYKSQGLCAAAD-UHFFFAOYSA-N