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77123-56-9 | 3-Ethynylbenzaldehyde
CAS No: 77123-56-9 Catalog No: AG003JET MDL No:MFCD06245349
Product Description
Catalog Number:
AG003JET
Chemical Name:
3-Ethynylbenzaldehyde
CAS Number:
77123-56-9
Molecular Formula:
C9H6O
Molecular Weight:
130.1433
MDL Number:
MFCD06245349
IUPAC Name:
3-ethynylbenzaldehyde
InChI:
InChI=1S/C9H6O/c1-2-8-4-3-5-9(6-8)7-10/h1,3-7H
InChI Key:
IGIUWNVGCVCNPV-UHFFFAOYSA-N
SMILES:
O=Cc1cccc(c1)C#C
Properties
Complexity:
163
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
130.042g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
130.146g/mol
Monoisotopic Mass:
130.042g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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