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| CAS No.: | 159691-33-5 |
|---|---|
| Name: | 4-PIPERIDIN-1-YLMETHYL-BENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C13H17NO2 |
| Molecular Weight: | 219.283 |
| Synonyms: | 4-(Piperidinomethyl)benzoicacid;4-(Piperidin-1-ylmethyl)benzoic acid; |
| Density: | 1.164 g/cm3 |
| Boiling Point: | 355.9 °C at 760 mmHg |
| Flash Point: | 169.1 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| Safety: | 26-39 |
| PSA: | 40.54000 |
| LogP: | 2.30860 |
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- Total:15 Page 1 of 1 1
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Specification
The Benzoic acid,4-(1-piperidinylmethyl)-, with the CAS registry number 159691-33-5, is also known as 4-(Piperidinomethyl)benzoicacid. This chemical's molecular formula is C13H17NO2 and molecular weight is 219.28. What's more, its systematic name is 4-(Piperidin-1-ylmethyl)benzoic acid.
Physical properties of Benzoic acid,4-(1-piperidinylmethyl)- are: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.08; (4)ACD/LogD (pH 7.4): -0.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.56; (8)ACD/KOC (pH 7.4): 1.56; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 62.72 cm3; (15)Molar Volume: 188.3 cm3; (16)Polarizability: 24.86×10-24 cm3; (17)Surface Tension: 50.1 dyne/cm; (18)Density: 1.164 g/cm3; (19)Flash Point: 169.1 °C; (20)Enthalpy of Vaporization: 63.43 kJ/mol; (21)Boiling Point: 355.9 °C at 760 mmHg; (22)Vapour Pressure: 1.11E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CCN(CC1)CC2=CC=C(C=C2)C(=O)O
(2)InChI: InChI=1S/C13H17NO2/c15-13(16)12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h4-7H,1-3,8-10H2,(H,15,16)
(3)InChIKey: RNCCMTVMMFUIKR-UHFFFAOYSA-N