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Ethyl 4-cyano-2-hydroxybenzoate

CAT: 0127-OR1051340-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1051340-01Size:100 mg
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CAS Number
1261606-91-0
MDL Number
MFCD18396224
Purity
95%
Smiles
O=C(C1C(O)=CC(C#N)=CC=1)OCC

Chemical Information

Ethyl 4-cyano-2-hydroxybenzoate
CAS Number1261606-91-0
PubChem CID117275309
IUPAC Nameethyl 4-cyano-2-hydroxybenzoate
Molecular FormulaC10H9NO3
Molecular Weight191.18
XLogP2.7
Topological Polar Surface Area70.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity255
SMILES
CCOC(=O)C1=C(C=C(C=C1)C#N)O
InChI
InChI=1S/C10H9NO3/c1-2-14-10(13)8-4-3-7(6-11)5-9(8)12/h3-5,12H,2H2,1H3
InChIKey
IHFGBLYLGNETBW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 4-cyano-2-hydroxybenzoate
CAS: 1261606-91-0
CID: 117275309
Formula: C10H9NO3
MW: 191.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight191.18
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass191.058243149
Monoisotopic Mass191.058243149
Topological Polar Surface Area70.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity255
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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