CAS No.1134-49-2,5-Phenyl-1H-pyrazole-3-carboxylic acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1134-49-2
Name:	5-Phenyl-1H-pyrazole-3-carboxylic acid
Article Data:	6

Formula:	C₁₀H₈N₂O₂
Molecular Weight:	188.186
Synonyms:	Pyrazole-3-carboxylicacid, 5-phenyl- (8CI);3-Phenyl-1H-pyrazole-5-carboxylic acid;3-Phenyl-5-carboxypyrazole;
Density:	1.355 g/cm³
Melting Point:	250 °C
Boiling Point:	496.5 °C at 760 mmHg
Flash Point:	254.1 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	65.98000
LogP:	1.77490

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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.