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2-Isocyanatobutane

CAT: 0926-QAA58598Size: 1000 mgDry Ice: NoHazardous: No
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CAT#:0926-QAA58598Size:1000 mg
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CAS Number
15585-98-5
MDL Number
MFCD01863680
Smiles
CCC (C) N=C=O
Molecular Formula
C5H9NO
Molecular Weight
99.13 g/mol
Controlled
No

Chemical Information

2-Isocyanatobutane
CAS Number15585-98-5
PubChem CID550850
IUPAC Name2-isocyanatobutane
Molecular FormulaC5H9NO
Molecular Weight99.13
XLogP2.2
Topological Polar Surface Area29.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count7
Formal Charge0
Complexity84
SMILES
CCC(C)N=C=O
InChI
InChI=1S/C5H9NO/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
InChIKey
DUUSMHZSZWMNCB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Isocyanatobutane
CAS: 15585-98-5
CID: 550850
Formula: C5H9NO
MW: 99.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight99.13
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass99.068413911
Monoisotopic Mass99.068413911
Topological Polar Surface Area29.4 Ų
Heavy Atom Count7
Formal Charge0
Complexity84.1
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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