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Methyl Isofenphos (Technical Grade)

CAT: 0572-TRC-M314350-5GSize: 5 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-M314350-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
99675-03-3
Hazard Statement
Fatal if swallowed; UN number: UN3018; Packing Group: II
Smiles
COP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
Molecular Formula
C14 H22 N O4 P S
Molecular Weight
331.37
InChI
InChI=1S/C14H22NO4PS/c1-10(2)15-20(21,17-5)19-13-9-7-6-8-12(13)14(16)18-11(3)4/h6-11H,1-5H3,(H,15,21)
Additionnal Information
IUPAC name: propan-2-yl 2-[methoxy-(propan-2-ylamino)phosphinothioyl]oxybenzoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Isofenphos-methyl

structure given in first source; RN given refers to cpd with unknown MF

CAS Number99675-03-3
PubChem CID127394
IUPAC Namepropan-2-yl 2-[methoxy-(propan-2-ylamino)phosphinothioyl]oxybenzoate
Molecular FormulaC14H22NO4PS
Molecular Weight331.37
XLogP3.8
Topological Polar Surface Area88.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count21
Formal Charge0
Complexity389
SMILES
CC(C)NP(=S)(OC)OC1=CC=CC=C1C(=O)OC(C)C
InChI
InChI=1S/C14H22NO4PS/c1-10(2)15-20(21,17-5)19-13-9-7-6-8-12(13)14(16)18-11(3)4/h6-11H,1-5H3,(H,15,21)
InChIKey
IXTOWLKEARFCCP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isofenphos-methyl
CAS: 99675-03-3
CID: 127394
Formula: C14H22NO4PS
MW: 331.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight331.37
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass331.10071635
Monoisotopic Mass331.10071635
Topological Polar Surface Area88.9 Ų
Heavy Atom Count21
Formal Charge0
Complexity389
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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