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71250-87-8 | Butane, 1-bromo-4-isocyanato-
CAS No: 71250-87-8 Catalog No: AG005K1C MDL No:
Product Description
Catalog Number:
AG005K1C
Chemical Name:
Butane, 1-bromo-4-isocyanato-
CAS Number:
71250-87-8
Molecular Formula:
C5H8BrNO
Molecular Weight:
178.0271
IUPAC Name:
1-bromo-4-isocyanatobutane
InChI:
InChI=1S/C5H8BrNO/c6-3-1-2-4-7-5-8/h1-4H2
InChI Key:
VFDUCVKUHJTCGW-UHFFFAOYSA-N
SMILES:
BrCCCCN=C=O
Properties
Complexity:
88.4
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.979g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.029g/mol
Monoisotopic Mass:
176.979g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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