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16779-08-1 | Phenol, 2-[(2-benzothiazolylimino)methyl]-
CAS No: 16779-08-1 Catalog No: AG001XLN MDL No:
Product Description
Catalog Number:
AG001XLN
Chemical Name:
Phenol, 2-[(2-benzothiazolylimino)methyl]-
CAS Number:
16779-08-1
Molecular Formula:
C14H10N2OS
Molecular Weight:
254.3070
IUPAC Name:
2-(1,3-benzothiazol-2-yliminomethyl)phenol
InChI:
InChI=1S/C14H10N2OS/c17-12-7-3-1-5-10(12)9-15-14-16-11-6-2-4-8-13(11)18-14/h1-9,17H
InChI Key:
QHXJLHSKVDZVOA-UHFFFAOYSA-N
SMILES:
Oc1ccccc1C=Nc1nc2c(s1)cccc2
Properties
Complexity:
310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.051g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
254.307g/mol
Monoisotopic Mass:
254.051g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
73.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.7
Literature
| Title | Journal |
|---|---|
| A monoclinic modification of 2-[(1,3-benzothia-zol-2-yl)imino-meth-yl]phenol. | Acta crystallographica. Section E, Structure reports online 20100701 |
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