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1H-Pyrazole-5-carboxylicacid, 3-phenyl-

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Name

1H-Pyrazole-5-carboxylicacid, 3-phenyl-

EINECS N/A
CAS No. 1134-49-2 Density 1.355 g/cm3
PSA 65.98000 LogP 1.77490
Solubility N/A Melting Point 250 °C
Formula C10H8N2O2 Boiling Point 496.5 °C at 760 mmHg
Molecular Weight 188.186 Flash Point 254.1 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 1134-49-2 (5-Phenyl-1H-pyrazole-3-carboxylic acid) Hazard Symbols IrritantXi
Synonyms

Pyrazole-3-carboxylicacid, 5-phenyl- (8CI);3-Phenyl-1H-pyrazole-5-carboxylic acid;3-Phenyl-5-carboxypyrazole;

Article Data 6

1H-Pyrazole-5-carboxylicacid, 3-phenyl- Specification

The 1H-Pyrazole-5-carboxylicacid, 3-phenyl-, with its CAS registry number 1134-49-2, has the IUPAC name of 3-phenyl-1H-pyrazole-5-carboxylic acid. And it has the molecular formula of C10H8N2O2 and the molecular weight of 188.18. Besides, it belongs to the product categories which include Building Blocks; Heterocyclic Building Blocks; Pyrazoles.

The characteristics of 1H-Pyrazole-5-carboxylicacid, 3-phenyl- are as follows: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.776; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.807; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 65.98 Å2; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 50.299 cm3; (15)Molar Volume: 138.794 cm3; (16)Polarizability: 19.94×10-24cm3; (17)Surface Tension: 66.611 dyne/cm; (18)Density: 1.356 g/cm3; (19)Flash Point: 254.079 °C; (20)Enthalpy of Vaporization: 80.488 kJ/mol; (21)Exact Mass: 188.058578; (22)MonoIsotopic Mass: 188.058578; (23)Topological Polar Surface Area: 66; (24)Heavy Atom Count: 14; (25)Complexity: 214; (26)Covalently-Bonded Unit Count: 1; (27)Feature 3D Acceptor Count: 3; (28)Feature 3D Donor Count: 1; (29)Feature 3D Anion Count: 1; (30)Feature 3D Ring Count: 2.

When you are dealing with this chemical, you should be careful. For being irritating to eyes, respiratory system and skin, it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C2=NNC(=C2)C(=O)O
(2)InChI: InChI=1S/C10H8N2O2/c13-10(14)9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
(3)InChIKey: QBPUOAJBMXXBNU-UHFFFAOYSA-N

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 1gm/kg (1000mg/kg)   Farmakologiya i Toksikologiya Vol. 27, Pg. 295, 1964.
 

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