CAS 19808-30-1 4(3H)-Pyrimidinone, 5-bromo- (HCID 88256)

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Basic information

CAS: 19808-30-1
Standard SMILES: O=c1[nH]cncc1Br
InChIKey: CLJIGLPOBRSBNU-UHFFFAOYSA-N
Molecular formula: C4H3BrN2O
Average molar mass: 174.98 g/mol
Monoisotopic mass: 173.94287482

Names & identifiers

Preferred name: 4(3H)-Pyrimidinone, 5-bromo-
IUPAC: 5-bromo-1H-pyrimidin-6-one
English name: 5-bromo-1H-pyrimidin-4-one
Molecular formula: C4H3BrN2O
Molecular weight: 174.98

Names & synonyms

5-Bromo-4-hydroxypyrimidine5-Bromo-1H-pyrimidin-4-one4(1H)-Pyrimidinone, 5-bromo-4(3H)-Pyrimidinone, 5-bromo-5-Bromo-4(3H)-pyrimidinoneEINECS 243-334-4RefChem:506275243-334-45-bromopyrimidin-4-ol19808-30-15-bromopyrimidin-4(3H)-one5-Bromopyrimidin-4(1H)-one

Show more names

5-Bromopyrimidine-4(3H)-one

5-bromo-3,4-dihydropyrimidin-4-one5-Bromo-4(1H)-pyrimidinone5-bromo-1H-pyrimidin-6-oneMFCD002237405-Bromo-4(3H)-pyrimidone5-bromo-3H-pyrimidin-4-one5-bromo-4-pyrimidone5-Bromo-4-pyrimidinol

Database identifiers

CAS: 19808-30-1
PubChem CID: 88256
DTXSID: DTXSID0066533
EC Number: 243-334-4
Nikkaji: J102.505H

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 41.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 173

Physicochemical properties

Melting point: 198 · 198-200℃
Density: 2 · 2.00±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 7.25 · 7.25±0.40(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C4H3BrN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)
InChIKey: CLJIGLPOBRSBNU-UHFFFAOYSA-N
SMILES: C1=NC=C(Br)C(=O)N1
EPA Substance Registry System: 5 · 5-Bromo-4(1H)-pyrimidinone (19808-30-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
TSCA: TSCA listed
HS Code: 2933599590 · 2933599590

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)

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