Benzoic acid,4-(1-piperazinylmethyl)- supplier

Name
4-(PIPERAZIN-1-YLMETHYL)BENZOIC ACID
EINECS
CAS No. 220213-15-0
Article Data7
CAS DataBase
Density 1.195 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₆N₂O₂
Boiling Point 386.094 °C at 760 mmHg
Molecular Weight 220.271
Flash Point 187.303 °C
Transport Information
Appearance
Safety 26
Risk Codes 36
Molecular Structure
Hazard Symbols
Synonyms 4-[(1-Piperazinyl)methyl]benzoicacid;
PSA 52.57000
LogP 1.05670

Benzoic acid,4-(1-piperazinylmethyl)- Specification

The Benzoic acid,4-(1-piperazinylmethyl)-, with CAS registry number 220213-15-0, belongs to the following product categories: (1)Carboxylic Acids; (2)Phenyls & Phenyl-Het. It has the systematic name of 4-(piperazin-1-ylmethyl)benzoic acid. And the chemical formula of this chemical is C₁₂H₁₆N₂O₂.

Physical properties of Benzoic acid,4-(1-piperazinylmethyl)-: (1)ACD/LogP: 0.36; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 52.57 Å²; (11)Index of Refraction: 1.581; (12)Molar Refractivity: 61.458 cm³; (13)Molar Volume: 184.381 cm³; (14)Polarizability: 24.364×10^-24cm³; (15)Surface Tension: 49.682 dyne/cm; (16)Density: 1.195 g/cm³; (17)Flash Point: 187.303 °C; (18)Enthalpy of Vaporization: 66.976 kJ/mol; (19)Boiling Point: 386.094 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c1ccc(cc1)CN2CCNCC2
(2)InChI: InChI=1/C12H16N2O2/c15-12(16)11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2,(H,15,16)
(3)InChIKey: PNRGRAZXFRLSJE-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C12H16N2O2/c15-12(16)11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2,(H,15,16)
(5)Std. InChIKey: PNRGRAZXFRLSJE-UHFFFAOYSA-N

Product Name

4-(PIPERAZIN-1-YLMETHYL)BENZOIC ACID

Benzoic acid,4-(1-piperazinylmethyl)- Specification

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