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4-Fluorobenzoic Acid Methyl Ester

CAT: 0572-TRC-F588370-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-F588370-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
403-33-8
Synonyms
p-Fluorobenzoic Acid Methyl Ester; 4-Methoxycarbonyl-1-fluorobenzene; Methyl 4-Fluorobenzoate; Methyl p-Fluorobenzoate; NSC 102770;
Hazard Statement
Harmful if swallowed
Purity
>95% (GC)
Smiles
COC(=O)c1ccc(F)cc1
Molecular Formula
C8H7FO2
Molecular Weight
154.14
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Methyl 4-fluorobenzoate
CAS Number403-33-8
PubChem CID67878
IUPAC Namemethyl 4-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
Complexity139
SMILES
COC(=O)C1=CC=C(C=C1)F
InChI
InChI=1S/C8H7FO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKey
MSEBQGULDWDIRW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 4-fluorobenzoate
CAS: 403-33-8
CID: 67878
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
Complexity139
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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