Benzoic acid,3-(1H-pyrazol-1-yl)- supplier

Name
3-(1H-PYRAZOL-1-YL)BENZOIC ACID
EINECS 604-604-1
CAS No. 264264-33-7
Density 1.28 g/cm³
Solubility
Melting Point 154 °C
Formula C₁₀H₈N₂O₂
Boiling Point 382.5 °C at 760mmHg
Molecular Weight 188.186
Flash Point 185.1 °C
Transport Information
Appearance
Safety 22-26-36/37/39
Risk Codes 22-36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms 3-(1H-Pyrazol-1-yl)benzoicacid;3-(1H-pyrazol-1-yl)benzoic acid;benzoic acid, 3-(1H-pyrazol-1-yl)-;
PSA 55.12000
LogP 1.57050

Benzoic acid,3-(1H-pyrazol-1-yl)- 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

Product Name

3-(1H-PYRAZOL-1-YL)BENZOIC ACID

Benzoic acid,3-(1H-pyrazol-1-yl)- Specification

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