CAS 62327-21-3 tert-Butyl Dimethylphosphonoacetate (HCID 4564495)

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Basic information

CAS: 62327-21-3
Standard SMILES: COP(=O)(CC(=O)OC(C)(C)C)OC
InChIKey: SAZYDWOWLRDDRQ-UHFFFAOYSA-N
Molecular formula: C8H17O5P
Average molar mass: 224.19 g/mol
Monoisotopic mass: 224.08136027

Names & identifiers

Preferred name: tert-Butyl Dimethylphosphonoacetate
IUPAC: tert-butyl 2-dimethoxyphosphorylacetate
English name: tert-Butyl 2-(dimethoxyphosphoryl)acetate
Molecular formula: C8H17O5P
Molecular weight: 224.19

Names & synonyms

tert-butyl dimethylphosphonoacetateRefChem:894657629-650-962327-21-3tert-Butyl 2-(dimethoxyphosphoryl)acetatetert-Butyl O,O-dimethylphosphonoacetatetert-Butyl P,P-dimethylphosphonoacetateTert-butyl 2-dimethoxyphosphorylacetateMFCD00042939Tert-butyl (dimethoxyphosphoryl)acetateSCHEMBL421908tert-butyldimethylphosphonoacetate

Show more names

MRIO-005P,P-dimethyLEthephon Impurity 26Dimethyl (Boc-methyl)phosphonateTert-butyl dimethylphosphonoactatetert-Butyl 2-(dimethoxyphosphoryl)

DTXSID00404307AKOS015900253CS-W019393SY045276dimethylphosphonoacetic acid tert-butyl esterBCP24437Acetic acid, (dimethoxyphosphinyl)-, 1,1-dimethylethyl estert-Butyl dimethylphosphonoacetate

Database identifiers

CAS: 62327-21-3
PubChem CID: 4564495
DTXSID: DTXSID00404307

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 61.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 14
Formal charge: 0
Complexity: 235

Physicochemical properties

Boiling point: 86 · 86-87 °C0.02 mm Hg(lit.)
Density: 1.131 g/mL · 1.131 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.434
Flash point: 110 · 110 ºC
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: clear liquid
color: Colorless to Almost colorless
BRN: 4861886 · 4861886
InChI: InChI=1S/C8H17O5P/c1-8(2,3)13-7(9)6-14(10,11-4)12-5/h6H2,1-5H3
InChIKey: SAZYDWOWLRDDRQ-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)CP(OC)(OC)=O
UNSPSC Code: 12352108 · 12352108
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 9-23
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 2931.39.0030
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesReactant for:Preparation of phosphonate terminated PPH dendrimers as anti-HIV-1 agentsPreparation of monodehydro diketopiperazines from ketoacyl amino acid amides via acid-catalyzed cyclizationPreparation of α,β-unsaturated esters for use in the guanidine-catalyzed oxa-Michael additionPreparation of myxopyronin B and desmethyl myxopyronin B analogs, with antibacterial activity and inhibitory activity against bacterial RNA polymeraseAllylation and subsequent ring-closing metathesis in presence of Grubbs′ catalyst or intramolecular rhodium-catalyzed cyclopropanation reactions