Home Aldehydes 4-[2-(1H-pyrazol-4-yl)ethynyl]benzaldehyde hydrochloride

4-[2-(1H-pyrazol-4-yl)ethynyl]benzaldehyde hydrochloride

CAS No.:
2137539-14-9
Catalog Number:
AG01EM82
Molecular Formula:
C12H9ClN2O
Molecular Weight:
232.6657
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Product Description
Catalog Number:
AG01EM82
Chemical Name:
4-[2-(1H-pyrazol-4-yl)ethynyl]benzaldehyde hydrochloride
CAS Number:
2137539-14-9
Molecular Formula:
C12H9ClN2O
Molecular Weight:
232.6657
MDL Number:
MFCD31434087
IUPAC Name:
4-[2-(1H-pyrazol-4-yl)ethynyl]benzaldehyde;hydrochloride
InChI:
InChI=1S/C12H8N2O.ClH/c15-9-11-4-1-10(2-5-11)3-6-12-7-13-14-8-12;/h1-2,4-5,7-9H,(H,13,14);1H
InChI Key:
BLACKWIWXBHHEC-UHFFFAOYSA-N
SMILES:
O=Cc1ccc(cc1)C#Cc1c[nH]nc1.Cl
Properties
Complexity:
281  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.04g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
232.667g/mol
Monoisotopic Mass:
232.04g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Properties