1,2,4-Triacetoxybenzene - CAS 613-03-6

Technical Data

IUPAC Name:	(3,4-diacetyloxyphenyl) acetate
Description:	1,2,4-Triacetoxybenzene, can be used in preparation of two marine aminated hydroxynaphthazarins, echinamines A and B.
Molecular Weight:	252.22
Molecular Formula:	C12H12O6
Canonical SMILES:	CC(=O)OC1=CC(=C(C=C1)OC(=O)C)OC(=O)C
InChI:	InChI=1S/C12H12O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-6H,1-3H3
InChI Key:	AESFGSJWSUZRGW-UHFFFAOYSA-N
Boiling Point:	357 ℃
Melting Point:	98-100 ℃
Purity:	95 %
Density:	1.276 g/cm³
Appearance:	Slightly beige powder.
Storage:	Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00008700
LogP:	1.46250

Publication Number	Title	Priority Date
JP-2021130079-A	Liquid fixed quantity discharge device	20200218
WO-2020255164-A1	A chemo-enzymatic process for the preparation of homopropargylic alcohol	20190621
JP-2020098169-A	Heat treatment apparatus, heat treatment method, and article management system using the same	20181219
JP-2020079761-A	Temperature indicator and article management system using the same	20181114
JP-2020064017-A	Temperature sensing material, temperature sensing ink using the same, temperature indicator, and article management system	20181019

Complexity:	338
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	252.0633881
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	252.0633881
Rotatable Bond Count:	6
Topological Polar Surface Area:	78.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2