CAS No.13745-17-0,4-BROMO-1H-PYRAZOLE-3-CARBOXYLIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13745-17-0
Name:	4-BROMO-1H-PYRAZOLE-3-CARBOXYLIC ACID

Formula:	C₄H₃BrN₂O₂
Molecular Weight:	190.984
Synonyms:	Pyrazole-3(or5)-carboxylic acid, 4-bromo- (6CI);Pyrazole-3-carboxylic acid, 4-bromo- (8CI);4-Bromopyrazole-3-carboxylic acid;4-Bromopyrazole-5-carboxylic acid;
Density:	2.129 g/cm³
Melting Point:	240 °C (decomp)
Boiling Point:	440.59 °C at 760 mmHg
Flash Point:	220.261 °C
PSA:	65.98000
LogP:	0.87040

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Specification

The 1H-Pyrazole-3-carboxylicacid, 4-bromo- is an organic compound with the formula C₄H₃BrN₂O₂. The IUPAC name of this chemical is 4-bromo-1H-pyrazole-5-carboxylic acid. With the CAS registry number 13745-17-0, it is also named as 4-bromopyrazole-3-carboxylic acid. The product's categories are Building Blocks; Pyrazole.

Physical properties about 1H-Pyrazole-3-carboxylicacid, 4-bromo- are: (1)ACD/LogP: 0.25; (2)ACD/LogD (pH 5.5): -2.56; (3)ACD/LogD (pH 7.4): -2.9; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 44.12 Å²; (12)Index of Refraction: 1.667; (13)Molar Refractivity: 33.39 cm³; (14)Molar Volume: 89.6 cm³; (15)Polarizability: 13.23×10^-24cm³; (16)Surface Tension: 86.6 dyne/cm; (17)Density: 2.129 g/cm³; (18)Flash Point: 220.3 °C; (19)Enthalpy of Vaporization: 73.54 kJ/mol; (20)Boiling Point: 440.6 °C at 760 mmHg; (21)Vapour Pressure: 1.54E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cnnc1C(=O)O
(2)InChI: InChI=1/C4H3BrN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9)
(3)InChIKey: QISOBCMNUJQOJU-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C4H3BrN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9)
(5)Std. InChIKey: QISOBCMNUJQOJU-UHFFFAOYSA-N