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114006-88-1 | 1,3-Benzenedimethanol, 5-chloro-2-[(4-nitrophenyl)methoxy]-
CAS No: 114006-88-1 Catalog No: AG000A9L MDL No:
Product Description
Catalog Number:
AG000A9L
Chemical Name:
1,3-Benzenedimethanol, 5-chloro-2-[(4-nitrophenyl)methoxy]-
CAS Number:
114006-88-1
Molecular Formula:
C15H14ClNO5
Molecular Weight:
323.7284
IUPAC Name:
[5-chloro-3-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]phenyl]methanol
InChI:
InChI=1S/C15H14ClNO5/c16-13-5-11(7-18)15(12(6-13)8-19)22-9-10-1-3-14(4-2-10)17(20)21/h1-6,18-19H,7-9H2
InChI Key:
VWJUBAQJVDKGHY-UHFFFAOYSA-N
SMILES:
OCc1cc(Cl)cc(c1OCc1ccc(cc1)[N+](=O)[O-])CO
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.056g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
323.729g/mol
Monoisotopic Mass:
323.056g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
95.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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