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| CAS No.: | 264264-33-7 |
|---|---|
| Name: | 3-(1H-PYRAZOL-1-YL)BENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C10H8N2O2 |
| Molecular Weight: | 188.186 |
| Synonyms: | 3-(1H-Pyrazol-1-yl)benzoicacid;3-(1H-pyrazol-1-yl)benzoic acid;benzoic acid, 3-(1H-pyrazol-1-yl)-; |
| EINECS: | 604-604-1 |
| Density: | 1.28 g/cm3 |
| Melting Point: | 154 °C |
| Boiling Point: | 382.5 °C at 760mmHg |
| Flash Point: | 185.1 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 22-36/37/38 |
| Safety: | 22-26-36/37/39 |
| PSA: | 55.12000 |
| LogP: | 1.57050 |
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Specification
The Benzoic acid,3-(1H-pyrazol-1-yl)-, with the CAS registry number 264264-33-7, has the systematic name of 3-(1H-pyrazol-1-yl)benzoic acid. It belongs to the following product categories: Carboxylic Acids; Phenyls & Phenyl-Het; Carboxylic Acids; Phenyls & Phenyl-Het. And the molecular formula of the chemical is C10H8N2O2.
The characteristics of Benzoic acid,3-(1H-pyrazol-1-yl)- are as followings: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.21; (4)ACD/LogD (pH 7.4): -1.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.85; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 52.24 cm3; (15)Molar Volume: 146.5 cm3; (16)Polarizability: 20.71×10-24cm3; (17)Surface Tension: 53.2 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 185.1 °C; (20)Enthalpy of Vaporization: 66.55 kJ/mol; (21)Boiling Point: 382.5 °C at 760 mmHg; (22)Vapour Pressure: 1.56E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1cccc(c1)n2nccc2
(2)InChI: InChI=1/C10H8N2O2/c13-10(14)8-3-1-4-9(7-8)12-6-2-5-11-12/h1-7H,(H,13,14)
(3)InChIKey: KLMWJDGRIJPPSS-UHFFFAOYAA