CAS 2648-71-7 3-Bromo-3-methyl-2-butanone (HCID 344911)

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Basic information

CAS: 2648-71-7
Standard SMILES: CC(=O)C(C)(C)Br
InChIKey: XHCWDDGZFBAXRT-UHFFFAOYSA-N
Molecular formula: C5H9BrO
Average molar mass: 165.03 g/mol
Monoisotopic mass: 163.98367701

Names & identifiers

Preferred name: 3-Bromo-3-methyl-2-butanone
IUPAC: 3-bromo-3-methylbutan-2-one
English name: 3-Bromo-3-methyl-2-butanone
Molecular formula: C5H9BrO
Molecular weight: 165.03

Names & synonyms

3-Bromo-3-methyl-2-butanoneDTXSID50322805RefChem:498526DTXCID50273924679-541-52648-71-73-bromo-3-methylbutan-2-one2-Butanone, 3-bromo-3-methyl-MFCD06661470Rivaroxaban Impurity 251-Bromo-1-methylethyl Methyl KetoneNSC402067

Show more names

3-bromo-3-methyl-2-butylone3-Bromo-3-methyl-2-butanone >1-Bromo-1-methylethyl Methyl Ketone

(CH3)2CBrCOCH3methyl bromoisopropyl ketoneSCHEMBL1370508SCHEMBL48243223-bromo-3-methyl-butan-2-oneWLZ4057CAA64871AKOS004909869

Database identifiers

CAS: 2648-71-7
PubChem CID: 344911
DTXSID: DTXSID50322805
EC Number: 679-541-5
Nikkaji: J683.431K

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 86.1

Physicochemical properties

Melting point: 139 · 139-142 °C
Boiling point: 84 °C · 84 °C / 150mmHg
Density: 1.35 · 1.35
refractive index: 1.456 · 1.4560-1.4660
storage temp.: Freezer
form: clear liquid
color: Colorless to Yellow to Orange
InChI: 1S/C5H9BrO/c1-4(7)5(2,3)6/h1-3H3
InChIKey: XHCWDDGZFBAXRT-UHFFFAOYSA-N
SMILES: CC(C(C)(Br)C)=O
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319
Precautionary statements: 210 · P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (66.7%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P302+P352, P303+P361+P353, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, 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 CategoriesFlam. Liq. 3 (66.7%)

Safety data

wgk: WGK 3
ridadr: 1224
hs_code: 2914790090
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_class: 3
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H226-H315-H319
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501