6-Bromoindazole-3-carboxylic acid supplier

Name
6-BROMO INDAZOLE-3-CARBOXYLIC ACID
EINECS
CAS No. 660823-36-9
Article Data16
CAS DataBase
Density 1.947 g/cm³
Solubility
Melting Point
Formula C₈H₅BrN₂O₂
Boiling Point 493.361 °C at 760 mmHg
Molecular Weight 241.04
Flash Point 252.176 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 6-Bromo-1H-indazole-3-carboxylicacid;6-Bromoindazole-3-carboxylic acid;
PSA 65.98000
LogP 2.02360

6-Bromoindazole-3-carboxylic acid Specification

The IUPAC name of this chemical is 6-bromo-1H-indazole-3-carboxylic acid. With the CAS registry number 660823-36-9, it is also named as 1H-Indazole-3-carboxylic acid, 6-bromo-. The product's categories are Pharmacetical; API Intermediates; Building Blocks; Indazole.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.198; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.121; (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: 1.766; (12)Molar Refractivity: 51.24 cm³; (13)Molar Volume: 123.81 cm³; (14)Polarizability: 20.313×10^-24 cm³; (15)Surface Tension: 86.41 dyne/cm; (16)Density: 1.947 g/cm3; (17)Flash Point: 252.176 °C; (18)Enthalpy of Vaporization: 80.092 kJ/mol; (19)Boiling Point: 493.361 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C; (21)Rotatable Bond Count: 1; (22)Tautomer Count: 4; (23)Exact Mass: 239.95344; (24)MonoIsotopic Mass: 239.95344; (25)Topological Polar Surface Area: 66; (26)Heavy Atom Count: 13; (27)Complexity: 224.

People can use the following data to convert to the molecule structure.
1. SMILES:c1cc2c(cc1Br)[nH]nc2C(=O)O
2. InChI:InChI=1/C8H5BrN2O2/c9-4-1-2-5-6(3-4)10-11-7(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
3. InChIKey:QDQJIDDXPACPKY-UHFFFAOYAE
4. Std. InChI:InChI=1S/C8H5BrN2O2/c9-4-1-2-5-6(3-4)10-11-7(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
5. Std. InChIKey:QDQJIDDXPACPKY-UHFFFAOYSA-N

Product Name

6-BROMO INDAZOLE-3-CARBOXYLIC ACID

6-Bromoindazole-3-carboxylic acid Specification

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