1,3-Dimethyl 2-(4-chlorophenyl)propanedioate

HCID 2785147

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 34402-92-1
Standard SMILES: COC(=O)C(C(=O)OC)c1ccc(Cl)cc1
InChIKey: CYPPECTXRWWSQY-UHFFFAOYSA-N
Molecular formula: C11H11ClO4
Average molar mass: 242.65 g/mol
Monoisotopic mass: 242.03458651

Names & identifiers

Preferred name: 1,3-Dimethyl 2-(4-chlorophenyl)propanedioate
IUPAC: dimethyl 2-(4-chlorophenyl)propanedioate
English name: dimethyl 2-(4-chlorophenyl)malonate
Molecular formula: C11H11ClO4
Molecular weight: 242.66

Names & synonyms

1,3-dimethyl 2-(4-chlorophenyl)propanedioateRefChem:414522835-052-034402-92-1Dimethyl 2-(4-chlorophenyl)propanedioate2-(4-chlorophenyl)malonic acid dimethyl ester2-(4-chlorophenyl)-malonic acid dimethyl esterDimethyl (4-chlorophenyl)malonatedimethyl 2-(4-chlorophenyl)malonatePropanedioic acid, (4-chlorophenyl)-, dimethyl esterSCHEMBL4064082DTXSID10382864

Show more names

Propanedioic acid, 2-(4-chlorophenyl)-, 1,3-dimethyl ester

CYPPECTXRWWSQY-UHFFFAOYSA-Ndimethyl2-(4-chlorophenyl)malonateJBA40292MFCD05666042AKOS033947773Dimethyl (4-chlorophenyl)propanedioateDA-34837EN300-305426

Database identifiers

CAS: 34402-92-1
PubChem CID: 2785147
DTXSID: DTXSID10382864
EC Number: 835-052-0
Nikkaji: J2.566.339J

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 16
Formal charge: 0
Complexity: 243

Physicochemical properties

Boiling point: 302.4 · 302.4±27.0 °C(Predicted)
Density: 1.267 · 1.267±0.06 g/cm3(Predicted)
pka: 11.02 · 11.02±0.46(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H319-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P