1,2-Benzenedicarboxylic acid, 4-nitro-, 1,2-dimethyl ester

HCID 69119

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Basic information

CAS: 610-22-0
Standard SMILES: COC(=O)c1ccc([N+](=O)[O-])cc1C(=O)OC
InChIKey: XWBDWELWBUWSNI-UHFFFAOYSA-N
Molecular formula: C10H9NO6
Average molar mass: 239.18 g/mol
Monoisotopic mass: 239.04298701

Names & identifiers

Preferred name: 1,2-Benzenedicarboxylic acid, 4-nitro-, 1,2-dimethyl ester
IUPAC: dimethyl 4-nitrobenzene-1,2-dicarboxylate
English name: Dimethyl 4-nitrophthalate
Molecular formula: C10H9NO6
Molecular weight: 239.18

Names & synonyms

Dimethyl 4-nitrophthalate610-22-04-nitrophthalic acid dimethyl esterPhthalic acid, 4-nitro-, dimethyl esterNSC 9410EINECS 210-212-7AI3-093471,2-Benzenedicarboxylic acid, 4-nitro-, 1,2-dimethyl esterRefChem:411169210-212-7Dimethyl4-nitrophthalate1,2-Dimethyl 4-nitrophthalate

Show more names

4-nitrodimethylphthalateDimethyl4-Nitrophthalate>1,2-DiMethyl 4-nitrophthalate5-NITROISOPHTHYL ACID DIMETHYL ESTER2-benzenedicarboxylicacid,4-nitro-dimethylester4-Nitrobenzene-1,2-dicarboxylic acid dimethyl ester

dimethyl 4-nitrobenzene-1,2-dicarboxylate1,2-Benzenedicarboxylic acid, 4-nitro-, dimethyl esterDimethyl-4-nitrophthalateMFCD000171911,2-dimethyl 4-nitrobenzene-1,2-dicarboxylate1, 4-nitro-, dimethyl esterSCHEMBL1403472DTXSID4060579

Database identifiers

CAS: 610-22-0
PubChem CID: 69119
DTXSID: DTXSID4060579
EC Number: 210-212-7
Nikkaji: J134.837J

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

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 64 · 64-66 °C (lit.)
Boiling point: 192 · 192-195 °C/25 mmHg (lit.)
Density: 1.4504 · 1.4504 (rough estimate)
refractive index: 1.531 · 1.5310 (estimate)
Flash point: 192 · 192-195°C/25mm
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Ethyl Acetate (Sparingly)
form: Solid
color: White to Off-White
BRN: 1886234 · 1886234
InChI: 1S/C10H9NO6/c1-16-9(12)7-4-3-6(11(14)15)5-8(7)10(13)17-2/h3-5H,1-2H3
InChIKey: XWBDWELWBUWSNI-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(cc1C(=O)OC)[N+]([O-])=O
CAS DataBase Reference: 610 · 610-22-0(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4-Nitro phthalic acid, dimethyl ester(610-22-0)
EPA Substance Registry System: 1 · 1,2-Benzenedicarboxylic acid, 4-nitro-, dimethyl ester (610-22-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29173990 · 29173990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral