CAS 33494-81-4 Phosphoric acid, bis(1,1-dimethylethyl) ester (HCID 429756)

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Basic information

CAS: 33494-81-4
Standard SMILES: CC(C)(C)OP(=O)(O)OC(C)(C)C
InChIKey: YEWZQCDRZRYAEB-UHFFFAOYSA-N
Molecular formula: C8H19O4P
Average molar mass: 210.21 g/mol
Monoisotopic mass: 210.10209608

Names & identifiers

Preferred name: Phosphoric acid, bis(1,1-dimethylethyl) ester
IUPAC: ditert-butyl hydrogen phosphate
English name: Di-t-butyl phosphoric acid
Molecular formula: C8H19O4P
Molecular weight: 210.21

Names & synonyms

33494-81-4Di-tert-butyl phosphateL9H33ML7RMPhosphoric acid, bis(1,1-dimethylethyl) esterRefChem:862461608-874-0Di-tert-butyl hydrogen phosphateDi-t-butyl phosphoric acidditert-butyl hydrogen phosphateBIS(TERT-BUTOXY)PHOSPHINIC ACIDMFCD08443810Phosphoric acid di-tert-butyl ester

Show more names

itert-butylhydrogenphosphatePhosphoric acid,bis(1,1-dimethylethyl) esterPhosphoric acid,bis(1,1-dimethylethyl) ester (9CI)

DI-TERT-BUTYL PHOSPHORIC ACIDdi-t-butyl phosphateSCHEMBL243552SCHEMBL517524DTXSID50330480Di(tert-butyl) hydrogen phosphateYEWZQCDRZRYAEB-UHFFFAOYSA-NPhosphoric acid, di-tert-butyl ester

Database identifiers

CAS: 33494-81-4
PubChem CID: 429756
DTXSID: DTXSID50330480
UNII: L9H33ML7RM
EC Number: 608-874-0
Nikkaji: J1.487.064D

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 191

Physicochemical properties

Boiling point: 252 ℃ · 252℃
Density: 1.077 · 1.077
Flash point: 106 ℃ · 106℃
storage temp.: 2 · 2-8°C
pka: 1.48 · 1.48±0.50(Predicted)
Appearance: White to off-white Solid
REACH Registrations: Inactive

Safety & regulation

Hazard information

Regulatory InformationStatus: Cease Manufacture Update: 01-03-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16723

Regulatory information

Regulatory InformationStatus: Cease Manufacture Update: 01-03-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16723

Safety data

REACH Registrations: Inactive

Chemistry & industry

Applications

UsesDi-tert-butyl phosphate (dtbp-H) is used with metal acetates in a high-yield synthetic procedure for the preparation of transition metal phosphate cages [M4(μ4-O)(dtbp)6] (M = Co, Zn).