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101-16-6 | Benzenamine, 3-methoxy-N-phenyl-
CAS No: 101-16-6 Catalog No: AG0003EW MDL No:MFCD00008383
Product Description
Catalog Number:
AG0003EW
Chemical Name:
Benzenamine, 3-methoxy-N-phenyl-
CAS Number:
101-16-6
Molecular Formula:
C13H13NO
Molecular Weight:
199.2484
MDL Number:
MFCD00008383
IUPAC Name:
3-methoxy-N-phenylaniline
InChI:
InChI=1S/C13H13NO/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11/h2-10,14H,1H3
InChI Key:
MKASXAGBWHIGCF-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)Nc1ccccc1
EC Number:
202-921-5
Properties
Complexity:
177
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
199.1g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
199.253g/mol
Monoisotopic Mass:
199.1g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
21.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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