CAS 1189169-37-6 1-(5-Bromopyrimidin-2-yl)ethan-1-one (HCID 53488064)

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Basic information

CAS: 1189169-37-6
Standard SMILES: CC(=O)c1ncc(Br)cn1
InChIKey: NZGSEUQFYKCKRU-UHFFFAOYSA-N
Molecular formula: C6H5BrN2O
Average molar mass: 201.02 g/mol
Monoisotopic mass: 199.95852488

Names & identifiers

Preferred name: 1-(5-Bromopyrimidin-2-yl)ethan-1-one
IUPAC: 1-(5-bromopyrimidin-2-yl)ethanone
English name: 1-(5-bromopyrimidin-2-yl)ethanone
Molecular formula: C6H5BrN2O
Molecular weight: 201.02

Names & synonyms

1189169-37-61-(5-BROMOPYRIMIDIN-2-YL)ETHAN-1-ONEDTXSID50705412RefChem:225698DTXCID80656160848-076-11-(5-bromopyrimidin-2-yl)ethanone1-(5-BROMO-2-PYRIMIDINYL)ETHANONEMFCD189095122-Acetyl-5-bromopyrimidineSCHEMBL1403879AKOS016014271

Show more names

1-(5-Bromo-2-pyrimidinyl)ethaneEthanone, 1-(5-bromo-2-pyrimidinyl)-1-(5-bromopyrimidin-2-yl-4,6-d2)ethan-1-one

PB34979AMY7213BCP20538DA-14830FB141211SY058925TS-02851CS-0042572

Database identifiers

CAS: 1189169-37-6
PubChem CID: 53488064
DTXSID: DTXSID50705412
EC Number: 848-076-1

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 42.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 132

Physicochemical properties

Boiling point: 318.6 · 318.6±34.0 °C(Predicted)
Density: 1.626 · 1.626±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: -2.43 · -2.43±0.22(Predicted)
Appearance: Light yellow to yellow Solid
InChI: InChI=1S/C6H5BrN2O/c1-4(10)6-8-2-5(7)3-9-6/h2-3H,1H3
InChIKey: NZGSEUQFYKCKRU-UHFFFAOYSA-N
SMILES: C(=O)(C1=NC=C(Br)C=N1)C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H302-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H319-H302-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501