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Basic Information
CAS No.: 1077-94-7
Name: 5-BROMO-1H-INDAZOLE-3-CARBOXYLIC ACID
Article Data: 20
Molecular Structure:
Molecular Structure of 1077-94-7 (5-BROMO-1H-INDAZOLE-3-CARBOXYLIC ACID)
Formula: C8H5BrN2O2
Molecular Weight: 241.044
Synonyms: 5-Bromoindazole-3-carboxylic acid;
Density: 1.947 g/cm3
Melting Point: 289-292 °C
Boiling Point: 493.361 °C at 760 mmHg
Flash Point: 252.176 °C
Hazard Symbols: IrritantXi
Risk Codes: 22
Safety: 22-26-36/37/39
PSA: 65.98000
LogP: 2.02360
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Chemistry


IUPAC Name: 5-Bromo-1H-indazole-3-carboxylic acid
Molecular Formula: C8H5BrN2O2
Molecular Weight: 241.041500 g/mol
Canonical SMILES: C1=CC2=C(C=C1Br)C(=NN2)C(=O)O
InChI: InChI=1S/C8H5BrN2O2/c9-4-1-2-6-5(3-4)7(8(12)13)11-10-6/h1-3H,(H,10,11)(H,12,13)
Mol File: 1077-94-7.mol
Product Categories: pharmacetical; Indazole; Building Blocks
XLogP3-AA: 2.1
H-Bond Donor: 2
H-Bond Acceptor: 3
Rotatable Bond Count: 1
Tautomer Count: 4
Exact Mass: 239.95344
MonoIsotopic Mass: 239.95344
Topological Polar Surface Area: 66
Heavy Atom Count: 13
Complexity: 224
Index of Refraction: 1.765
Molar Refractivity: 51.24 cm3
Molar Volume: 123.8 cm3
Polarizability: 20.31×10-24cm3
Surface Tension: 86.4 dyne/cm
Density: 1.946 g/cm3
Flash Point: 252.2 °C
Enthalpy of Vaporization: 80.09 kJ/mol
Boiling Point: 493.4 °C at 760 mmHg
Melting Point: 289-292 °C
Vapour Pressure of 5-Bromo-1H-indazole-3-carboxylic acid (CAS NO.1077-94-7): 1.5E-10 mmHg at 25 °C

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 22 
R22: Harmful if swallowed.
Safety Statements: 22-26-36/37/39 
S22: Do not breathe dust.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. 
Hazard Note of 5-Bromo-1H-indazole-3-carboxylic acid (CAS NO.1077-94-7): Irritant

Specification

  5-Bromo-1H-indazole-3-carboxylic acid (CAS NO.1077-94-7), its Synonyms are 1H-indazole-3-carboxylic acid, 5-bromo- ; 5-Bromoindazole-3-carboxylic acid ; 5-Bromo-1H-indazole-3-carboxylic acid ; 5-Bromo-3-indazolecarboxylic acid .