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1172075-67-0 | Benzo[b]thiophene-2-acetaldehyde, α-oxo-, hydrate (1:1)
CAS No: 1172075-67-0 Catalog No: AG000DX8 MDL No:MFCD08705871
Product Description
Catalog Number:
AG000DX8
Chemical Name:
Benzo[b]thiophene-2-acetaldehyde, α-oxo-, hydrate (1:1)
CAS Number:
1172075-67-0
Molecular Formula:
C10H8O3S
Molecular Weight:
208.2337
MDL Number:
MFCD08705871
IUPAC Name:
2-(1-benzothiophen-2-yl)-2-oxoacetaldehyde;hydrate
InChI:
InChI=1S/C10H6O2S.H2O/c11-6-8(12)10-5-7-3-1-2-4-9(7)13-10;/h1-6H;1H2
InChI Key:
NWCCIQURMMHQAA-UHFFFAOYSA-N
SMILES:
O=CC(=O)c1cc2c(s1)cccc2.O
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.019g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
208.231g/mol
Monoisotopic Mass:
208.019g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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