Trimethyl orthobenzoate - CAS 707-07-3

Name: Trimethyl orthobenzoate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	trimethoxymethylbenzene
Description:	Trimethyl orthobenzoate (CAS# 707-07-3) is a reagent used in the synthesis of quinazolines. Also used in the prepaaration of nintedanib (N478290), used in the treatment of idiopathic pulmonary fibrosis. Also inhibits the process blood vessel formation which may be used to assist in cancer therapy.
Molecular Weight:	182.22
Molecular Formula:	C10H14O3
Canonical SMILES:	COC(C1=CC=CC=C1)(OC)OC
InChI:	InChI=1S/C10H14O3/c1-11-10(12-2,13-3)9-7-5-4-6-8-9/h4-8H,1-3H3
InChI Key:	IECKAVQTURBPON-UHFFFAOYSA-N
Boiling Point:	87-88 °C (7 mmHg)
Purity:	> 95.0 % (GC)
Density:	1.061 g/cm³
Appearance:	Clear colorless liquid
MDL:	MFCD00008474
LogP:	1.73610

GHS Hazard Statement:	H315 (98.18%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-112592307-A	Preparation method of nintedanib intermediate	20210226
CN-112592307-B	Preparation method of nintedanib intermediate	20210226
CN-112574094-A	Indolone derivatives and pharmaceutical use thereof	20201214
CN-111848486-A	Method for preparing ethanesulfonic acid nintedanib	20200716
WO-2021186994-A1	Composition, composition precursor solution, production method for composition, substrate, and production method for patterned substrate	20200316

PMID	Publication Date	Title	Journal
22032699	20111215	Oxidation of trimethoprim by ferrate(VI): kinetics, products, and antibacterial activity	Environmental science & technology
21670567	20110101	Development of miracle medicines from sialic acids	Proceedings of the Japan Academy. Series B, Physical and biological sciences
19415348	20090901	The behaviour of inositol 1,3,4,5,6-pentakisphosphate in the presence of the major biological metal cations	Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry
16431119	20060315	1-Benzyl-1,2,3,4-tetrahydroisoquinoline-6,7-diols as novel affinity and photoaffinity probes for beta-adrenoceptor subtypes	Bioorganic & medicinal chemistry
11312743	20010409	Spin distributions, ring conformations, and spiroconjugation in 'phosphaverdazyl' radicals	Inorganic chemistry

Complexity:	129
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	182.094294304
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	182.094294304
Rotatable Bond Count:	4
Topological Polar Surface Area:	27.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3