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3-Fluorobenzoic Acid Methyl Ester

CAT: 0572-TRC-F588385-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-F588385-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
455-68-5
Hazard Statement
No Data Available
Smiles
COC(=O)c1cccc(F)c1
Molecular Formula
C8 H7 F O2
Molecular Weight
154.14
InChI
InChI=1S/C8H7FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
Additionnal Information
IUPAC name: methyl 3-fluorobenzoate
Shipping Conditions
Room Temperature

Chemical Information

Benzoic acid, 3-fluoro-, methyl ester
CAS Number455-68-5
PubChem CID521184
IUPAC Namemethyl 3-fluorobenzoate
Molecular FormulaC8H7FO2
Molecular Weight154.14
XLogP2.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity147
SMILES
COC(=O)C1=CC(=CC=C1)F
InChI
InChI=1S/C8H7FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKey
YXZNVLYXBIIIOB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzoic acid, 3-fluoro-, methyl ester
CAS: 455-68-5
CID: 521184
Formula: C8H7FO2
MW: 154.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight154.14
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass154.04300762
Monoisotopic Mass154.04300762
Topological Polar Surface Area26.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity147
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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