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114408-87-6 | 1H-Benzotriazole-6-carboxaldehyde, 1-methyl-
CAS No: 114408-87-6 Catalog No: AG000BA4 MDL No:MFCD21099500
Product Description
Catalog Number:
AG000BA4
Chemical Name:
1H-Benzotriazole-6-carboxaldehyde, 1-methyl-
CAS Number:
114408-87-6
Molecular Formula:
C8H7N3O
Molecular Weight:
161.1607
MDL Number:
MFCD21099500
IUPAC Name:
3-methylbenzotriazole-5-carbaldehyde
InChI:
InChI=1S/C8H7N3O/c1-11-8-4-6(5-12)2-3-7(8)9-10-11/h2-5H,1H3
InChI Key:
PNQUSXNGCIKIDZ-UHFFFAOYSA-N
SMILES:
O=Cc1ccc2c(c1)n(C)nn2
Properties
Complexity:
185
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
161.059g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
161.164g/mol
Monoisotopic Mass:
161.059g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
47.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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