1,4-Benzenediacetic acid, dimethyl ester
Basic information
- CAS
36076-25-2- Standard SMILES
COC(=O)Cc1ccc(CC(=O)OC)cc1- InChIKey
WDAIQYFBXLZOHA-UHFFFAOYSA-N- Molecular formula
- C12H14O4
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.08920892
Names & identifiers
- Preferred name
- 1,4-Benzenediacetic acid, dimethyl ester
- IUPAC
- methyl 2-[4-(2-methoxy-2-oxoethyl)phenyl]acetate
- English name
- Dimethyl 2,2'-(1,4-phenylene)diacetate
- Molecular formula
- C12H14O4
- Molecular weight
- 222.24
Names & synonyms
36076-25-21,4-Benzenediacetic acid, dimethyl esterDTXSID80334456RefChem:219977DTXCID90285546dimethyl 2,2'-(1,4-phenylene)diacetatemethyl 2-[4-(2-methoxy-2-oxoethyl)phenyl]acetateMFCD19442207p-Benzenediacetic acid, dimethyl esterSCHEMBL4113212dimethyl 1,4-phenylenediacetateWDAIQYFBXLZOHA-UHFFFAOYSA-N
Show more names
1,4-Dimethyl 1,4-benzenediacetateDimethyl 2,2-(1,4-phenylene)diacetic acid1,4-Benzenediacetic acid, 1,4-dimethyl ester
AKOS015907712Dimethyl 2,2-(1,4-phenylene)diacetateSY456725H42745
Database identifiers
- CAS
36076-25-2- PubChem CID
- 520774
- DTXSID
DTXSID80334456- Nikkaji
- J1.355.467F
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Melting point
- 51.5 °C · 51.5°C
- Boiling point
- 323.41 °C · 323.41°C (rough estimate)
- Density
- 1.1995 · 1.1995 (rough estimate)
- refractive index
- 1.536 · 1.5360 (estimate)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- HazardClass
- IRRITANT
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
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
3 records
Compound notes
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