Diphenyl isophthalate - CAS 744-45-6

Catalog:	BB035086
Product Name:	Diphenyl isophthalate
CAS:	744-45-6
Synonyms:	diphenyl benzene-1,3-dicarboxylate

Technical Data

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Computed Properties

IUPAC Name:	diphenyl benzene-1,3-dicarboxylate
Description:	Diphenyl isophthalate (CAS# 744-45-6) is a useful research chemical compound.
Molecular Weight:	318.32
Molecular Formula:	C20H14O4
Canonical SMILES:	C1=CC=C(C=C1)OC(=O)C2=CC(=CC=C2)C(=O)OC3=CC=CC=C3
InChI:	InChI=1S/C20H14O4/c21-19(23-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)24-18-12-5-2-6-13-18/h1-14H
InChI Key:	FHESUNXRPBHDQM-UHFFFAOYSA-N
Boiling Point:	275 °C (10 mmHg)
Density:	1.242 g/cm³
Appearance:	White to off-white powder
MDL:	MFCD00046051
LogP:	4.12500

Publication Number	Title	Priority Date
CN-112986416-A	Multi-component large-flux detection method for plastic additive in atmospheric particulates	20210203
WO-2021200952-A1	Thermoplastic resin having carbonate bond	20200331
WO-2021195521-A1	Methods of treating coronavirus infections	20200326
WO-2021177233-A1	Active ester, curable resin composition, and cured product	20200303
CN-113292722-A	Preparation method of polybenzimidazole polymer with high molecular weight and high solubility	20200224

PMID	Publication Date	Title	Journal
24518828	20140421	Molecular docking revealed potential disruptors of glucocorticoid receptor-dependent reporter gene expression	Toxicology letters

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Related Functional Groups

Carbonyl Compounds

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[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[87-88-7]
Chloranilic acid
[17746-05-3]
Undecanoyl chloride
[55441-25-3]
1-(2-Cyanophenyl)urea

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
Signal Word:	Warning

Complexity:	383
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	318.08920892
Formal Charge:	0
Heavy Atom Count:	24
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	318.08920892
Rotatable Bond Count:	6
Topological Polar Surface Area:	52.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5