CAS 97845-58-4 1,3-Dioxane, 5-(2-bromoethyl)-2,2-dimethyl- (HCID 178988)

Substructure search Find similar structures

Basic information

CAS: 97845-58-4
Standard SMILES: CC1(C)OCC(CCBr)CO1
InChIKey: QFLUXIUZRCNNHY-UHFFFAOYSA-N
Molecular formula: C8H15BrO2
Average molar mass: 223.11 g/mol
Monoisotopic mass: 222.02554182

Names & identifiers

Preferred name: 1,3-Dioxane, 5-(2-bromoethyl)-2,2-dimethyl-
IUPAC: 5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane
English name: 5-(2-Bromoethyl)-2,2-dimethyl-1,3-dioxane
Molecular formula: C8H15BrO2
Molecular weight: 223.11

Names & synonyms

97845-58-41,3-Dioxane, 5-(2-bromoethyl)-2,2-dimethyl-DTXSID30243281RefChem:218831DTXCID301657725-(2-bromoethyl)-2,2-dimethyl-1,3-dioxaneMFCD06411062SCHEMBL914200QFLUXIUZRCNNHY-UHFFFAOYSA-NAKOS0052591915-bromoethyl-2,2-dimethyl-1,3-dioxanAS-76647

Show more names

5-(2-Brom&œthyl)-2,2-dimethyl-1,3-dioxane(2-BROMOETHYL)-2,2-DIMETHYL-1,3-DIOXANE

DB-014524CS-01537705-(2-bromoethyl)-2,2-dimethyl-1,3-dioxanD950695-(2-Bromoethyl)-2,2-dimethyl-[1,3]dioxaneF6921935-(2-Bromoethyl)-2,2-dimethyl-1,3-dioxane, 95%

Database identifiers

CAS: 97845-58-4
PubChem CID: 178988
DTXSID: DTXSID30243281
EC Number: 695-493-8
Nikkaji: J2.034.783J

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 115

Physicochemical properties

Boiling point: 239.213 · 239.213±15.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.336 g/mL · 1.336 g/mL at 25 °C
refractive index: 20 · n20/D1.482
Flash point: 67 ℃ · 67℃
storage temp.: -20 °C · -20°C
form: liquid
InChI: 1S/C8H15BrO2/c1-8(2)10-5-7(3-4-9)6-11-8/h7H,3-6H2,1-2H3
InChIKey: QFLUXIUZRCNNHY-UHFFFAOYSA-N
SMILES: CC1(C)OCC(CCBr)CO1
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Hazard Codes: Xn
Risk Statements: 22 · 22-36

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.