Methyl [4,6-dichloro-2-(4-nitrobenzyl)pyrimidin-5-YL]acetate
Basic information
- CAS
780763-92-0- Standard SMILES
COC(=O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)nc1Cl- InChIKey
GUTCRFGLBLOCGC-UHFFFAOYSA-N- Molecular formula
- C14H11Cl2N3O4
- Average molar mass
- 356.2 g/mol
- Monoisotopic mass
- 355.0126612
Overview
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Names & identifiers
- Preferred name
- Methyl [4,6-dichloro-2-(4-nitrobenzyl)pyrimidin-5-YL]acetate
- IUPAC
- methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate
- English name
- Methyl [4,6-dichloro-2-(4-nitrobenzyl)pyrimidin-5-yl]acetate
- Molecular formula
- C14H11Cl2N3O4
- Molecular weight
- 356.16
Names & synonyms
780763-92-0METHYL [4,6-DICHLORO-2-(4-NITROBENZYL)PYRIMIDIN-5-YL]ACETATEmethyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetateMethyl 2-(4,6-dichloro-2-(4-nitrobenzyl)pyrimidin-5-yl)acetateMETHYL 2-{4,6-DICHLORO-2-[(4-NITROPHENYL)METHYL]PYRIMIDIN-5-YL}ACETATE4,6-dichloro-2-[(4-nitrophenyl)methyl]-5-Pyrimidineacetic acid methyl esterSCHEMBL691743DTXSID00678925GUTCRFGLBLOCGC-UHFFFAOYSA-NZB1711AKOS005146282DB-075412
Show more names
[4,6-dichloro-2-(4-nitrobenzyl)2-Nitrophenylmethyl-4,6-dichloro-5-pyrimidine methyl acetatemethyl2-[4,6-dichloro-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate[4,6-Dichloro-2-(4-nitro-benzyl)-pyrimidin-5-yl]-aceticacidmethylester5-PyriMidineacetic acid, 4,6-dichloro-2-[(4-nitrophenyl)Methyl]-, Methyl esterMethyl [4,6-dichloro-2-(4-nitrobenzyl)pyrimidin-5-yl]acetate ISO 9001：2015 REACH
methyl[4,6-dichloro-2-(4-nitrobenzyl)pyrimidin-5-yl]acetateMethyl2-(4,6-dichloro-2-(4-nitrobenzyl)pyrimidin-5-yl)acetateMethyl {4,6-dichloro-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl}acetate
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 97.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 415
Physicochemical properties
- Boiling point
- 506.591 · 506.591±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.46 · 1.460
- pka
- -3.342 · -3.342±0.10(predicted)
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
- H314
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
6 records
Compound notes
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