1H-Pyrazole-4-carboxylicacid, 1-phenyl-5-propyl- supplier

Name
1-PHENYL-5-PROPYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
EINECS
CAS No. 116344-17-3
Article Data2
CAS DataBase
Density 1.18 g/cm³
Solubility
Melting Point 107 °C
Formula C₁₃H₁₄N₂O₂
Boiling Point 391.9 °C at 760 mmHg
Molecular Weight 230.26
Flash Point 190.8 °C
Transport Information
Appearance
Safety
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols Xi
Synonyms 1-Phenyl-5-propyl-1H-pyrazole-4-carboxylicacid;
PSA 55.12000
LogP 2.52300

1H-Pyrazole-4-carboxylicacid, 1-phenyl-5-propyl- Specification

The 1H-Pyrazole-4-carboxylicacid, 1-phenyl-5-propyl-, with its CAS registry number 116344-17-3, has the IUPAC name of 1-phenyl-5-propylpyrazole-4-carboxylic acid. With the molecular foumula of C₁₃H₁₄N₂O₂, its formula weight is 230.26.

The characteristics of 1H-Pyrazole-4-carboxylicacid, 1-phenyl-5-propyl- are as follows: (1)ACD/LogP: 3.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.95; (4)ACD/LogD (pH 7.4): 0.42; (5)ACD/BCF (pH 5.5): 8.49; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 66.03; (8)ACD/KOC (pH 7.4): 1.93; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.12 Å²; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 65.88 cm³; (15)Molar Volume: 194 cm³; (16)Polarizability: 26.11×10^-24cm³; (17)Surface Tension: 45.6 dyne/cm; (18)Density: 1.18 g/cm³; (19)Flash Point: 190.8 °C; (20)Enthalpy of Vaporization: 67.67 kJ/mol; (21)Boiling Point: 391.9 °C at 760 mmHg; (22)Vapour Pressure: 7.61E-07 mmHg at 25°C; (23)Exact Mass: 230.105528; (24)MonoIsotopic Mass: 230.105528; (25)Topological Polar Surface Area: 55.1 (26)Heavy Atom Count: 17; (27)Complexity: 264.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CCCC1=C(C=NN1C2=CC=CC=C2)C(=O)O
(2)InChI: InChI=1S/C13H14N2O2/c1-2-6-12-11(13(16)17)9-14-15(12)10-7-4-3-5-8-10/h3-
5,7-9H,2,6H2,1H3,(H,16,17)
(3)InChIKey: CBYITWPSSDTYTN-UHFFFAOYSA-N

Product Name

1-PHENYL-5-PROPYL-1H-PYRAZOLE-4-CARBOXYLIC ACID

1H-Pyrazole-4-carboxylicacid, 1-phenyl-5-propyl- Specification

Related Products

Hot Products