5-Bromo-2,4-dimethoxypyrimidine

HCID 255719CAS 56686-16-9

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ncc(Br)c(OC)n1
InChIKey: QEZIMQMMEGPYTR-UHFFFAOYSA-N
Molecular formula: C6H7BrN2O2
Average molar mass: 219.04 g/mol
Monoisotopic mass: 217.96908956

Names & identifiers

Preferred name: 5-Bromo-2,4-dimethoxypyrimidine
IUPAC: 5-bromo-2,4-dimethoxypyrimidine
English name: 5-BROMO-2,4-DIMETHOXYPYRIMIDINE
Molecular formula: C6H7BrN2O2
Molecular weight: 219.04

Names & synonyms

5-Bromo-2,4-dimethoxypyrimidine2,4-Dimethoxy-5-bromopyrimidineDTXSID00292302RefChem:102103DTXCID90243444678-044-0QEZIMQMMEGPYTR-UHFFFAOYSA-N56686-16-9MFCD00038016Pyrimidine, 5-bromo-2,4-dimethoxy-5-Bromo-2,4-dimethoxy-pyrimidineAKOS002663043

Show more names

Bromo-2,4-dimethoxypyrimidine5-BROMO-2,4-DIMETHOXPYRIMIDINE5-BROMO-2,6-DIMETHOXYPYRIMIDINE5-Bromo-2,4-dimethoxy-1,3-diazine5-Bromo-2,4-dimethoxypyrimidine >5-BROMO-2,4-DIMETHOXYPYRIMIDINE 97+%

CS-W014776PS-5801AC-26655EN300-310657NSC81442FT-06200745-BROMO-2,4-BIS(METHYLOXY)PYRIMIDINESCHEMBL322170

Database identifiers

CAS: 56686-16-9
PubChem CID: 255719
DTXSID: DTXSID00292302
EC Number: 678-044-0
Nikkaji: J863.941H

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 44.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 125

Physicochemical properties

Melting point: 62 · 62-65 °C (lit.)
Boiling point: 125 °C · 125 °C / 17mmHg
Density: 1.563 · 1.563±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Acetone, Dichloromethane
pka: 1.27 · 1.27±0.29(Predicted)
form: Powder or Crystalline Powder
color: White to pale yellow
InChI: InChI=1S/C6H7BrN2O2/c1-10-5-4(7)3-8-6(9-5)11-2/h3H,1-2H3
InChIKey: QEZIMQMMEGPYTR-UHFFFAOYSA-N
SMILES: C1(OC)=NC=C(Br)C(OC)=N1
CAS DataBase Reference: 56686 · 56686-16-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi,Xn
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 29335990 · 29335990
Storage Class: 11 · 11 - Combustible Solids

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)

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 CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29335990
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313