CAS 13365-26-9 1,2-Benzenedicarboxylic acid, 3-nitro-, 1,2-dimethyl ester (HCID 249912)

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Basic information

CAS: 13365-26-9
Standard SMILES: COC(=O)c1cccc([N+](=O)[O-])c1C(=O)OC
InChIKey: MLQMIKSBTAZNBK-UHFFFAOYSA-N
Molecular formula: C10H9NO6
Average molar mass: 239.18 g/mol
Monoisotopic mass: 239.04298701

Names & identifiers

Preferred name: 1,2-Benzenedicarboxylic acid, 3-nitro-, 1,2-dimethyl ester
IUPAC: dimethyl 3-nitrobenzene-1,2-dicarboxylate
English name: Dimethyl 3-nitrophthalate
Molecular formula: C10H9NO6
Molecular weight: 239.18

Names & synonyms

13365-26-91,2-Benzenedicarboxylic acid, 3-nitro-, 1,2-dimethyl esterRefChem:1052128917-856-4dimethyl 3-nitrophthalatedimethyl 3-nitrobenzene-1,2-dicarboxylate3-nitrophthalic acid dimethyl esterMFCD000171841,2-dimethyl 3-nitrobenzene-1,2-dicarboxylate3-nitro-phthalic Acid Dimethyl EsterNSC 68806NSC68806

Show more names

Tyrosine Impurity 173-nitro-o-dimethyl ester4,5-dimethyl-3-nitrophthalate3-NITRO-1,2-PHTHALIC ACID DIMETHYL ESTERmethyl 2-(methoxycarbonyl)-6-nitrobenzoate3-nitrobenzene-1,2-dicarboxylic acid dimethyl ester

dimethyl nitrophthalateMaybridge1_000481Lenalidomide Impurity 31SCHEMBL50994HMS542N19DTXSID20290461MLQMIKSBTAZNBK-UHFFFAOYSA-NCS-M2983

Database identifiers

CAS: 13365-26-9

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 98.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 323

Physicochemical properties

Melting point: 68 · 68-69°C
Boiling point: 314.6 · 314.6±22.0 °C(Predicted)
Density: 1.35 · 1.350±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
form: powder to crystal
color: White to Light yellow
BRN: 1885570 · 1885570
InChI: InChI=1S/C10H9NO6/c1-16-9(12)6-4-3-5-7(11(14)15)8(6)10(13)17-2/h3-5H,1-2H3
InChIKey: MLQMIKSBTAZNBK-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=CC=CC([N+]([O-])=O)=C1C(OC)=O
CAS DataBase Reference: 13365 · 13365-26-9(CAS DataBase Reference)
Safety Statements: 22 · 22-24/25
HS Code: 2917.39 · 2917.39.7000