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Methyl 4-(Methylthio)benzoate

CAT: 0572-TRC-M323015-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M323015-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3795-79-7
Hazard Statement
Causes skin irritation
Smiles
COC(=O)c1ccc(SC)cc1
Molecular Formula
C9 H10 O2 S
Molecular Weight
182.24
InChI
InChI=1S/C9H10O2S/c1-11-9(10)7-3-5-8(12-2)6-4-7/h3-6H,1-2H3
Additionnal Information
IUPAC name: methyl 4-methylsulfanylbenzoate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Methyl 4-(methylthio)benzoate
CAS Number3795-79-7
PubChem CID123201
IUPAC Namemethyl 4-methylsulfanylbenzoate
Molecular FormulaC9H10O2S
Molecular Weight182.24
XLogP2.8
Topological Polar Surface Area51.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity151
SMILES
COC(=O)C1=CC=C(C=C1)SC
InChI
InChI=1S/C9H10O2S/c1-11-9(10)7-3-5-8(12-2)6-4-7/h3-6H,1-2H3
InChIKey
UQGNSVPCBCFZCE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 4-(methylthio)benzoate
CAS: 3795-79-7
CID: 123201
Formula: C9H10O2S
MW: 182.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight182.24
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass182.04015073
Monoisotopic Mass182.04015073
Topological Polar Surface Area51.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity151
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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