Iodomethyl pivalate

HCID 104401

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Basic information

CAS: 53064-79-2
Standard SMILES: CC(C)(C)C(=O)OCI
InChIKey: PELJISAVHGXLAL-UHFFFAOYSA-N
Molecular formula: C6H11IO2
Average molar mass: 242.05 g/mol
Monoisotopic mass: 241.98038

Names & identifiers

Preferred name: Iodomethyl pivalate
IUPAC: iodomethyl 2,2-dimethylpropanoate
English name: Iodomethyl pivalate
Molecular formula: C6H11IO2
Molecular weight: 242.05

Names & synonyms

Iodomethyl pivalate53064-79-2iodomethyl 2,2-dimethylpropanoateEINECS 258-339-7DTXSID70201128RefChem:791162DTXCID70123619258-339-72,2-Dimethylpropionic Acid Iodomethyl Esterpivalic acid iodomethyl esterMFCD02179270pivaloyloxymethyl iodide

Show more names

CEFA-002AURORA KA-7367IODOTOLUENE(4-)Tebipenem Impurity 3iodomethyl pivaloate

Propanoic acid, 2,2-dimethyl-, iodomethyl esterIodomethyl 2,2-Dimethylpropionate(Pivaloyloxy)methyl Iodide2,2-Dimethyl-propanoic Acid Iodomethyl Ester2,2-Dimethyl-propanoic Acid Iodomethyl Ester; (Pivaloyloxy)methyl Iodide; 2,2-Dimethylpropionic Acid Iodomethyl Ester; Iodomethyl 2,2-DimethylpropanoatePOMIpivaloyloxymethyliodideiodomethyl trimethylacetate

Database identifiers

CAS: 53064-79-2
PubChem CID: 104401
DTXSID: DTXSID70201128
UNII: 8R79GHL5XZ
EC Number: 258-339-7
Nikkaji: J138.324H

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 104

Physicochemical properties

Melting point: 33 · 33-35 °C(lit.)
Boiling point: 211.5 °C · 211.5 °C(lit.)
Density: 1.614 · 1.614±0.06 g/cm3(Predicted)
refractive index: 1.483 to · 1.4830 to 1.4870
Flash point: 194 °F · 194 °F
storage temp.: Refrigerator, under inert atmosphere
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
color: Yellow
Sensitive: Light, Air and Heat Sensitive
InChI: InChI=1S/C6H11IO2/c1-6(2,3)5(8)9-4-7/h4H2,1-3H3
InChIKey: PELJISAVHGXLAL-UHFFFAOYSA-N
SMILES: C(OCI)(=O)C(C)(C)C
CAS DataBase Reference: 53064 · 53064-79-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 315 · H315-H318-H335
Precautionary statements: 280 · P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362
RIDADR: 3265 · UN 3265 8/PG III
WGK Germany: 3 · 3
HS Code: 2915.9 · 2915.90.5050
HazardClass: 8 · 8
PackingGroup: III
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

Safety data

wgk: 3
ridadr: UN 3265 8/PG III
hs_code: 2915.90.5050
Signal word: Danger
Symbol(GHS): GHS07,GHS05
hazard_class: 8
packing_group: III
Hazard statements: H315-H318-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362