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Methyl 3-cyano-4-hydroxybenzoate

CAT: 1266-JH159285Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1266-JH159285Size:1 Each
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CAS Number
156001-68-2
HS Code
2918290000
Stability
Stable. Combustible. Incompatible with strong oxidizing agents.
Molecular Formula
C9H7NO3
Molecular Weight
177.16
Product Name Synonym
2-Hydroxy-5-methoxycarbonyl-benzonitrile
Physical Properties
White - fine Solid
Safety Statements
S26
Density
1.328g/cm3
Flash Point
157.192oC
Melting Point
128 - 133oC

Chemical Information

Methyl 3-cyano-4-hydroxybenzoate
CAS Number156001-68-2
PubChem CID11769089
IUPAC Namemethyl 3-cyano-4-hydroxybenzoate
Molecular FormulaC9H7NO3
Molecular Weight177.16
XLogP1.7
Topological Polar Surface Area70.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity242
SMILES
COC(=O)C1=CC(=C(C=C1)O)C#N
InChI
InChI=1S/C9H7NO3/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-4,11H,1H3
InChIKey
AHPCEMBOTQXADD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 3-cyano-4-hydroxybenzoate
CAS: 156001-68-2
CID: 11769089
Formula: C9H7NO3
MW: 177.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight177.16
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass177.042593085
Monoisotopic Mass177.042593085
Topological Polar Surface Area70.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity242
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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