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(S) - (+) -3-Hydroxybutyronitrile

CAT: 0127-OR304063Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
123689-95-2
MDL Number
MFCD07367002
Purity
=95%
Smiles
C[C@H](O)CC#N

Chemical Information

(S)-3-Hydroxybutanenitrile
CAS Number123689-95-2
PubChem CID7853260
IUPAC Name(3S)-3-hydroxybutanenitrile
Molecular FormulaC4H7NO
Molecular Weight85.10
XLogP-0.3
Topological Polar Surface Area44
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count6
Formal Charge0
Complexity70
SMILES
C[C@@H](CC#N)O
InChI
InChI=1S/C4H7NO/c1-4(6)2-3-5/h4,6H,2H2,1H3/t4-/m0/s1
InChIKey
BYJAJQGCMSBKPB-BYPYZUCNSA-N
Chemical Structure
2D Structure
2D structure of (S)-3-Hydroxybutanenitrile
CAS: 123689-95-2
CID: 7853260
Formula: C4H7NO
MW: 85.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight85.10
XLogP3-0.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass85.052763847
Monoisotopic Mass85.052763847
Topological Polar Surface Area44 Ų
Heavy Atom Count6
Formal Charge0
Complexity70.9
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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sc-2317503-Hydroxybutyronitrile
469712-01β-Hydroxybutyronitrile
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