tert-butyl chloromethyl methyl phosphate

C6H14ClO4P — CID 89409373

IUPACtert-butyl chloromethyl methyl phosphate
SMILESCOP(=O)(OCCl)OC(C)(C)C
InChIInChI=1S/C6H14ClO4P/c1-6(2,3)11-12(8,9-4)10-5-7/h5H2,1-4H3
InChIKeyMDNIVYDEMOYZDQ-UHFFFAOYSA-N
MW216.60 g/mol
LogP2.77
Rot. Bonds4

About tert-butyl chloromethyl methyl phosphate

tert-butyl chloromethyl methyl phosphate (PubChem CID 89409373) has the molecular formula C6H14ClO4P and a molecular weight of 216.60 g/mol. Its IUPAC name is tert-butyl chloromethyl methyl phosphate.

Molecular Properties

Compound Nametert-butyl chloromethyl methyl phosphate
PubChem CID89409373
Molecular FormulaC6H14ClO4P
Molecular Weight216.60 g/mol
Exact Mass216.03
IUPAC Nametert-butyl chloromethyl methyl phosphate
SMILESCOP(=O)(OCCl)OC(C)(C)C
InChIInChI=1S/C6H14ClO4P/c1-6(2,3)11-12(8,9-4)10-5-7/h5H2,1-4H3
InChIKeyMDNIVYDEMOYZDQ-UHFFFAOYSA-N
XLogP2.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.60
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

chloromethyl dimethyl phosphate
CID 88544336
potassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl hydrogen phosphate
CID 158973567
1-[chloromethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]-2,2-dimethylpropane
CID 59862963
tert-butyl 2,2-dichloroethenyl methyl phosphate
CID 21421354
potassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;iodomethane
CID 162107188
chloromethoxy-bis[(2-methylpropan-2-yl)oxy]-phosphanylidene-λ5-phosphane
CID 87622493
potassium;bis(bis[(2-methylpropan-2-yl)oxy]-oxophosphanium);chloro(iodo)methane;ditert-butyl chloromethyl phosphate;bis(ditert-butyl phosphate);hydrate;hydrochloride
CID 167691967
1,1-dichloroethyl dimethyl phosphate
CID 87919827
chloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium
CID 169430874
tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate
CID 157111782
ditert-butyl methylsulfonylmethyl phosphate
CID 156782919
2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate
CID 88578447

Frequently Asked Questions

What is the IUPAC name of tert-butyl chloromethyl methyl phosphate?
The IUPAC name of tert-butyl chloromethyl methyl phosphate (CID 89409373) is tert-butyl chloromethyl methyl phosphate.
What is the SMILES notation for tert-butyl chloromethyl methyl phosphate?
The canonical SMILES for tert-butyl chloromethyl methyl phosphate is COP(=O)(OCCl)OC(C)(C)C.
What is the InChIKey of tert-butyl chloromethyl methyl phosphate?
The InChIKey is MDNIVYDEMOYZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClO4P/c1-6(2,3)11-12(8,9-4)10-5-7/h5H2,1-4H3.
What are the key properties of tert-butyl chloromethyl methyl phosphate?
tert-butyl chloromethyl methyl phosphate has a molecular weight of 216.60 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl chloromethyl methyl phosphate is sourced from PubChem (CID 89409373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).