Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
6-Bromoindazole-3-carboxylic acid |
EINECS | N/A |
CAS No. | 660823-36-9 | Density | 1.947 g/cm3 |
PSA | 65.98000 | LogP | 2.02360 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H5BrN2O2 | Boiling Point | 493.361 °C at 760 mmHg |
Molecular Weight | 241.04 | Flash Point | 252.176 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
6-Bromo-1H-indazole-3-carboxylicacid;6-Bromoindazole-3-carboxylic acid; |
Article Data | 16 |
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