1-(1H-Indazol-5-yl)ethanone supplier

Name
1-(1H-Indazol-5-yl)ethanone
EINECS
CAS No. 1001906-63-3
Article Data3
CAS DataBase
Density 1.264 g/cm³
Solubility
Melting Point
Formula C₉H₈N₂O
Boiling Point 348.8 °C at 760 mmHg
Molecular Weight 160.175
Flash Point 168.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-(1H-indazol-5-yl)ethanone;5-Acetyl-1H-indazole
PSA 45.75000
LogP 1.76550

1-(1H-Indazol-5-yl)ethanone Specification

The 1-(1H-Indazol-5-yl)ethanone, with its CAS registry number 1001906-63-3, could also be called as Ethanone, 1-(1H-indazol-5-yl)-. And it has the molecular formula of C₉H₈N₂O, and it belongs to the product categories which include Building Blocks; Indazole.

The characteristics of 1-(1H-Indazol-5-yl)ethanone are as follows: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.27; (4)ACD/LogD (pH 7.4): 1.27; (5)#H bond acceptors: 3; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 45.75 Å²; (9)Index of Refraction: 1.658; (10)Molar Refractivity: 46.64 cm³; (11)Molar Volume: 126.6 cm³; (12)Polarizability: 18.49×10^-24cm³; (13)Surface Tension: 58.3 dyne/cm; (14)Density: 1.264 g/cm³; (15)Flash Point: 168.8 °C; (16)Enthalpy of Vaporization: 59.33 kJ/mol; (17)Boiling Point: 348.8 °C at 760 mmHg; (18)Vapour Pressure: 4.9E-05 mmHg at 25°C; (19)Exact Mass: 160.063663; (20)MonoIsotopic Mass: 160.063663; (21)Topological Polar Surface Area: 45.8; (22)Heavy Atom Count: 12; (23)Complexity: 193; (24)Covalently-Bonded Unit Count: 1; (25)Feature 3D Acceptor Count: 2; (26)Feature 3D Donor Count: 1; (27)Feature 3D Ring Count: 2; (28)Effective Rotor Count: 1; (29)Conformer Sampling RMSD: 0.4.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CC(=O)C1=CC2=C(C=C1)NN=C2
(2)InChI: InChI=1S/C9H8N2O/c1-6(12)7-2-3-9-8(4-7)5-10-11-9/h2-5H,1H3,(H,10,11)
(3)InChIKey: WYLOAPVBIBQLJT-UHFFFAOYSA-N

Product Name

1-(1H-Indazol-5-yl)ethanone

1-(1H-Indazol-5-yl)ethanone Specification

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