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Home > Nitro Compounds > 83494-25-1
83494-25-1 | Benzenemethanol, |á-ethynyl-3-nitro-
CAS No: 83494-25-1 Catalog No: AG005075 MDL No:MFCD21604457
Product Description
Catalog Number:
AG005075
Chemical Name:
Benzenemethanol, |á-ethynyl-3-nitro-
CAS Number:
83494-25-1
Molecular Formula:
C9H7NO3
Molecular Weight:
177.1568
MDL Number:
MFCD21604457
IUPAC Name:
1-(3-nitrophenyl)prop-2-yn-1-ol
InChI:
InChI=1S/C9H7NO3/c1-2-9(11)7-4-3-5-8(6-7)10(12)13/h1,3-6,9,11H
InChI Key:
WACRSIOBIWTUMX-UHFFFAOYSA-N
SMILES:
C#CC(c1cccc(c1)[N+](=O)[O-])O
NSC Number:
89798
Properties
Complexity:
237
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.043g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
177.159g/mol
Monoisotopic Mass:
177.043g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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