4-((Benzyloxy)methyl)-6-chloropyrimidine

HCID 53421259CAS 914802-11-2

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Basic information

Standard SMILES: Clc1cc(COCc2ccccc2)ncn1
InChIKey: NUKBJRZXHSFACD-UHFFFAOYSA-N
Molecular formula: C12H11ClN2O
Average molar mass: 234.68 g/mol
Monoisotopic mass: 234.05599065

Names & identifiers

Preferred name: 4-((Benzyloxy)methyl)-6-chloropyrimidine
IUPAC: 4-chloro-6-(phenylmethoxymethyl)pyrimidine
English name: 4-BENZYLOXYMETHYL-6-CHLORO-PYRIMIDINE
Molecular formula: C12H11ClN2O
Molecular weight: 234.68

Names & synonyms

914802-11-24-((Benzyloxy)methyl)-6-chloropyrimidine4-BENZYLOXYMETHYL-6-CHLORO-PYRIMIDINE4-chloro-6-(phenylmethoxymethyl)pyrimidineMFCD090387814-[(BENZYLOXY)METHYL]-6-CHLOROPYRIMIDINE4-(benzyloxymethyl)-6-chloropyrimidine4-(Benzyloxymethyl)-6-chloro-pyrimidineSCHEMBL1041180DTXSID10697768NUKBJRZXHSFACD-UHFFFAOYSA-NAKOS015995094

Show more names

PyriMidine, 4-chloro-6-[(phenylMethoxy)Methyl]-

SB60761AS-11277CS-00545624-chloro-6-[(phenylMethoxy)Methyl]-PyriMidineF219224F1967-3823

Database identifiers

CAS: 914802-11-2
PubChem CID: 53421259
DTXSID: DTXSID10697768

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 35 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 197

Physicochemical properties

Boiling point: 345.4 · 345.4±32.0 °C(Predicted)
Density: 1.25 · 1.250
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -0.94 · -0.94±0.18(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H320-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
HS Code: 2933599590 · 2933599590