CAS 181425-91-2 Diethyl 5-(hydroxymethyl)isophthalate (HCID 610139)

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Basic information

CAS: 181425-91-2
Standard SMILES: CCOC(=O)c1cc(CO)cc(C(=O)OCC)c1
InChIKey: AMRPMZYDTZVKTP-UHFFFAOYSA-N
Molecular formula: C13H16O5
Average molar mass: 252.26 g/mol
Monoisotopic mass: 252.09977361

Names & identifiers

Preferred name: Diethyl 5-(hydroxymethyl)isophthalate
IUPAC: diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate
English name: Diethyl 5-(hydroxymethyl)isophthalate
Molecular formula: C13H16O5
Molecular weight: 252.26

Names & synonyms

Diethyl 5-(hydroxymethyl)isophthalate181425-91-2DTXSID70346169RefChem:337924DTXCID10297242626-677-8diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate1,3-diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate1,3-Benzenedicarboxylic acid, 5-(hydroxymethyl)-, 1,3-diethyl esterMFCD002394241,3-Benzenedicarboxylic acid, 5-(hydroxymethyl)-, diethyl esterMaybridge3_000660

Show more names

Diethyl 5-(hydroxyMethyl)isophthalate 98%

MLS000851177SCHEMBL341606CHEMBL467882HMS1432N22HMS2798E13CCG-46299AKOS015894355diethyl-5-(hydroxymethyl)-isophthalate

Database identifiers

CAS: 181425-91-2
PubChem CID: 610139
DTXSID: DTXSID70346169
ChEMBL: CHEMBL467882
EC Number: 626-677-8
Nikkaji: J788.512A

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 72.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 18
Formal charge: 0
Complexity: 263

Physicochemical properties

Melting point: 82 · 82-85 °C(lit.)
Boiling point: 398.6 · 398.6±37.0 °C(Predicted)
Density: 1.189 · 1.189±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 14.25 · 14.25±0.10(Predicted)
form: solid
Appearance: White to off-white Solid
InChI: 1S/C13H16O5/c1-3-17-12(15)10-5-9(8-14)6-11(7-10)13(16)18-4-2/h5-7,14H,3-4,8H2,1-2H3
InChIKey: AMRPMZYDTZVKTP-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cc(CO)cc(c1)C(=O)OCC
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338

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)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.