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Methyl 3-fluoro-5-hydroxy-4-methylbenzoate

CAT: 0127-PC1006040-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-PC1006040-01Size:250 mg
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CAS Number
1215031-99-4
MDL Number
MFCD11042808
Purity
95%
Smiles
COC(=O)C1=CC(F)=C(C)C(O)=C1

Chemical Information

Methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CAS Number1215031-99-4
PubChem CID55265589
IUPAC Namemethyl 3-fluoro-5-hydroxy-4-methylbenzoate
Molecular FormulaC9H9FO3
Molecular Weight184.16
XLogP1.9
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity195
SMILES
CC1=C(C=C(C=C1F)C(=O)OC)O
InChI
InChI=1S/C9H9FO3/c1-5-7(10)3-6(4-8(5)11)9(12)13-2/h3-4,11H,1-2H3
InChIKey
XGUDTZGRCCTTMQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CAS: 1215031-99-4
CID: 55265589
Formula: C9H9FO3
MW: 184.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight184.16
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass184.05357231
Monoisotopic Mass184.05357231
Topological Polar Surface Area46.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity195
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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