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| CAS No.: | 86620-62-4 |
|---|---|
| Name: | 4-(4-Methylpiperazino)benzoic acid |
| Molecular Structure: | |
|
|
|
| Formula: | C12H16N2O2 |
| Molecular Weight: | 220.271 |
| Synonyms: | 4-(1-Methylpiperazin-4-yl)benzoicacid;4-(4-Methyl-1-piperazinyl)benzoic acid;4-(4-Methylpiperazino)benzoicacid;Benzoicacid, 4-(4-methyl-1-piperazinyl)-;4-(4-Methylpiperazin-1-yl)benzoic acid; |
| EINECS: | 630-102-6 |
| Density: | 1.188 g/cm3 |
| Melting Point: | 270 ºC |
| Boiling Point: | 393.9 °C at 760 mmHg |
| Flash Point: | 192.1 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 43.78000 |
| LogP: | 1.13950 |
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Chemistry
The Structure of 4-(4-Methylpiperazino)benzoic acid (CAS NO.86620-62-4):
IUPAC Name: 4-(4-Methylpiperazin-4-ium-1-yl)benzoate
Molecular Weight: 220.26764 g/mol
Molecular Formula: C12H16N2O2
Density: 1.188 g/cm3
Melting Point: 270 °C
Boiling Point: 393.9 °C at 760 mmHg
Flash Point: 192.1 °C
Index of Refraction: 1.579
Molar Refractivity: 61.66 cm3
Molar Volume: 185.2 cm3
Surface Tension: 47.9 dyne/cm
Enthalpy of Vaporization: 67.91 kJ/mol
Vapour Pressure: 6.51E-07 mmHg at 25 °C
XLogP3-AA: -0.2
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 1
Exact Mass: 220.121178
MonoIsotopic Mass: 220.121178
Topological Polar Surface Area: 47.8
Heavy Atom Count: 16
Canonical SMILES: C[NH+]1CCN(CC1)C2=CC=C(C=C2)C(=O)[O-]
InChI: InChI=1S/C12H16N2O2/c1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
InChIKey: UCFZVQHKTRSZMM-UHFFFAOYSA-N
Product Categories of 4-(4-Methylpiperazino)benzoic acid(CAS NO.86620-62-4): Piperazidine intermediates; Piperazines; Carboxylic Acids; Phenyls & Phenyl-Het; Carboxylic Acids; Phenyls & Phenyl-Het; API intermediates
Safety Profile
Hazard Codes:
Xi
Risk Statements: 36/37/38
36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-37/39
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
37/39: Wear suitable gloves and eye/face protection
Hazard Note: Irritant
Specification
4-(4-Methylpiperazino)benzoic acid (CAS NO.86620-62-4) is also named as benzoic acid, 4-(4-methyl-1-piperazinyl)- ; 4-(4-methyl-1-piperazinyl)benzoic acid ; 4-(4-Methyl-piperazin-1-yl)-benzoic acid ; 4-(4-Methylpiperazin-1-yl)benzoic acid, 97% ; 4-(4-Methylpiperazino)benzaldehyde .