Dimethyl 2-[(4-nitrophenyl)methyl]propanedioate

HCID 4156732

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Basic information

CAS: 124090-10-4
Standard SMILES: COC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIKey: HCFICDDPFRMXNM-UHFFFAOYSA-N
Molecular formula: C12H13NO6
Average molar mass: 267.23 g/mol
Monoisotopic mass: 267.07428714

Overview

See also: Dimethyl (4-nitrobenzyl)malonate (annotation moved to).

Names & identifiers

Preferred name: Dimethyl 2-[(4-nitrophenyl)methyl]propanedioate
IUPAC: dimethyl 2-[(4-nitrophenyl)methyl]propanedioate
English name: Dimethyl (4-nitrobenzyl)malonate 97
Molecular formula: C12H13NO6
Molecular weight: 267.23

Names & synonyms

124090-10-4Dimethyl 2-[(4-nitrophenyl)methyl]propanedioatedimethyl(4-nitrobenzyl)malonateDIMETHYL (4-NITROBENZYL)MALONATE 97dimethyl (4-nitrobenzyl)propanedioateSCHEMBL2234342DTXSID30400039HCFICDDPFRMXNM-UHFFFAOYSA-NAKOS015889560DA-34835Dimethyl [(4-nitrophenyl)methyl]propanedioate2-carbomethoxy-3-(4-nitrophenyl)propanoic acid methyl ester

Show more names

dimethyl (4-nitrobenzyl)malonatedimethyl 2-(4-nitrobenzyl)malonateDimethyl (4-nitrobenzyl)malonate 97DIMETHYL (4-NITROBENZYL)MALONATE 97%Propanedioic acid, 2-[(4-nitrophenyl)methyl]-, 1,3-dimethyl ester

Database identifiers

CAS: 124090-10-4
PubChem CID: 4156732
DTXSID: DTXSID30400039
Nikkaji: J2.166.596G

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 98.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 327

Physicochemical properties

Melting point: 84 · 84-85 °C(lit.)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3

Safety & regulation

Safety data

wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362