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1040101-01-6

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Basic Information
CAS No.: 1040101-01-6
Name: 1H-INDAZOLE-7-CARBOXYLIC ACID, 3-BROMO-
Molecular Structure:
Molecular Structure of 1040101-01-6 (1H-INDAZOLE-7-CARBOXYLIC ACID, 3-BROMO-)
Formula: C8H5BrN2O2
Molecular Weight: 241.044
Synonyms: 1H-Indazole-7-carboxylicacid,3-bromo;3-Bromo-1H-indazole-7-carboxylic acid;
Density: 1.946 g/cm3
Boiling Point: 493.4 °C at 760 mmHg
Flash Point: 252.2 °C
PSA: 65.98000
LogP: 2.02360
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Specification

The CAS registry number of 1H-Indazole-7-carboxylicacid, 3-bromo- is 1040101-01-6. This chemical's molecular formula is C8H5BrN2O2 and molecular weight is 241.04. Its systematic name is called 3-Bromo-1H-indazole-7-carboxylic acid.

Physical properties of 1H-Indazole-7-carboxylicacid, 3-bromo-: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.14 ; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.06; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.765; (12)Molar Refractivity: 51.24 cm3; (13)Molar Volume: 123.8 cm3; (14)Surface Tension: 86.4 dyne/cm; (15)Density: 1.946 g/cm3; (16)Flash Point: 252.2 °C; (17)Enthalpy of Vaporization: 80.09 kJ/mol; (18)Boiling Point: 493.4 °C at 760 mmHg; (19)Vapour Pressure: 1.5E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(c(c1)C(=O)O)[nH]nc2Br
(2)InChI: InChI=1/C8H5BrN2O2/c9-7-4-2-1-3-5(8(12)13)6(4)10-11-7/h1-3H,(H,10,11)(H,12,13)
(3)InChIKey: SHOGUOJFKMABOH-UHFFFAOYAA