2-(1H-PYRAZOL-3-YL)ACETONITRILE structure

3D Mol Similar

2-(1H-PYRAZOL-3-YL)ACETONITRILE

Iupac Name：3-chloro-9,10-dioxoanthracene-2-carboxylic acid

CAS No.：84-32-2

Molecular Weight：286.667

Modify Date.：2022-02-11

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1. Names and Identifiers

1.1 Name: 2-(1H-PYRAZOL-3-YL)ACETONITRILE
1.2 Synonyms: (1H-Pyrazol-3-yl)-acetonitrile 1H-Pyrazole-3-acetonitrile 2-(1H-pyrazol-5-yl)acetonitrile 3-Cyanomethylpyrazole 3-Pyrazolylacetonitrile

1.3 CAS No.: 84-32-2

1.4 CID: 66529

1.5 Molecular Formula: C₉H₁₁NaO₄ (isomer)

1.6 Inchi: InChI=1S/C15H7ClO4/c16-12-6-10-9(5-11(12)15(19)20)13(17)7-3-1-2-4-8(7)14(10)18/h1-6H,(H,19,20)

1.7 InChkey: DHDYWKZMHZPMFZ-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C=C3C2=O)Cl)C(=O)O

1.9 Isomers Smiles: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C=C3C2=O)Cl)C(=O)O

2. Properties

3.1 Melting point: 276-278 °C

3.1 Boiling point: 335.7°C at 760 mmHg

3.1 Refractive index: 1.694

3.1 Flash Point: 209.846°C

3.1 Precise Quality: 286.00300

3.1 PSA: 71.44000

3.1 logP: 2.81360

3.1 Solubility: 微溶 (5.6 g/L) (25 oC),

3. Computational chemical data

Molecular Weight：286.667g/mol
Molecular Formula：C_₉H_₁₁NaO_₄
Compound Is Canonicalized：True
XLogP3-AA：3
Exact Mass：286.0032864
Monoisotopic Mass：286.0032864
Complexity：461
Rotatable Bond Count：1
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：71.4
Heavy Atom Count：20
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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