CAS 20319-44-2 Dimethyl-5-methoxyisophthalate (HCID 4167302)

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Basic information

CAS: 20319-44-2
Standard SMILES: COC(=O)c1cc(OC)cc(C(=O)OC)c1
InChIKey: XZWYGKPSIBDYDY-UHFFFAOYSA-N
Molecular formula: C11H12O5
Average molar mass: 224.21 g/mol
Monoisotopic mass: 224.06847348

Names & identifiers

Preferred name: Dimethyl-5-methoxyisophthalate
IUPAC: dimethyl 5-methoxybenzene-1,3-dicarboxylate
English name: Dimethyl 5-methoxyisophthalate
Molecular formula: C11H12O5
Molecular weight: 224.21

Names & synonyms

dimethyl-5-methoxyisophthalateRefChem:588465626-901-4Dimethyl 5-methoxyisophthalate20319-44-2Dimethyl 5-methoxybenzene-1,3-dicarboxylateMFCD002723371,3-Benzenedicarboxylic acid, 5-methoxy-, 1,3-dimethyl esterSCHEMBL475746DTXSID604001835-Methoxy-isophthalic acid dimethyl ester5-Methoxyisophthalic acid dimethyl ester

Show more names

5-METHOXY-METHYL ISOPHTHALATE5-METHOXY-METHYL ISOPHATHALATE5-METHOXY-DIMETHYL ISOPHATHALATE5-methoxymetabenzenedimacetic acidimethyl ester

1,3-Benzenedicarboxylic acid, 5-methoxy-, dimethyl esterFT-0768357A879717dimethyl-5-methoxy-isophthalate5-Methoxy-isophthalic acid dimetDimethyl 5-methoxyisophthalate, 97%AKOS015894362AS-31163

Database identifiers

CAS: 20319-44-2
PubChem CID: 4167302
DTXSID: DTXSID60400183
EC Number: 626-901-4

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 61.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 16
Formal charge: 0
Complexity: 239

Physicochemical properties

Melting point: 108 · 108-112 °C (lit.)
Boiling point: 323.4 · 323.4±22.0 °C(Predicted)
Density: 1.184 · 1.184±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
InChI: 1S/C11H12O5/c1-14-9-5-7(10(12)15-2)4-8(6-9)11(13)16-3/h4-6H,1-3H3
InChIKey: XZWYGKPSIBDYDY-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(OC)cc(c1)C(=O)OC
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesEye Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
risk_code: 36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H319
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications

UsesDimethyl 5-methoxyisophthalate may be used as a reactant in the synthesis of 5-methoxy isophthalic acid.

General DescriptionDimethyl 5-methoxyisophthalate can be prepared by reacting 5-methoxy isophthalic acid, 5-hydroxy isophthalic acid, K2CO3 and dimethyl sulphate.