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616888-05-2 | 1,2-Benzenedimethanol, 3-nitro-
CAS No: 616888-05-2 Catalog No: AG00IAWN MDL No:MFCD22572611
Product Description
Catalog Number:
AG00IAWN
Chemical Name:
1,2-Benzenedimethanol, 3-nitro-
CAS Number:
616888-05-2
Molecular Formula:
C8H9NO4
Molecular Weight:
183.1614
MDL Number:
MFCD22572611
IUPAC Name:
[2-(hydroxymethyl)-3-nitrophenyl]methanol
InChI:
InChI=1S/C8H9NO4/c10-4-6-2-1-3-8(9(12)13)7(6)5-11/h1-3,10-11H,4-5H2
InChI Key:
RTBJYRKBTZNNLE-UHFFFAOYSA-N
SMILES:
OCc1cccc(c1CO)[N+](=O)[O-]
Properties
Complexity:
180
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
183.053g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
183.163g/mol
Monoisotopic Mass:
183.053g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
86.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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