Dimethyl 5-Fluoroisophthalate - CAS 17449-48-8

Catalog:	BB013010
Product Name:	Dimethyl 5-Fluoroisophthalate
CAS:	17449-48-8
Synonyms:	5-fluorobenzene-1,3-dicarboxylic acid dimethyl ester; dimethyl 5-fluorobenzene-1,3-dicarboxylate

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Computed Properties

IUPAC Name:	dimethyl 5-fluorobenzene-1,3-dicarboxylate
Description:	Dimethyl 5-Fluoroisophthalate (CAS# 17449-48-8) is used as a reactant in the preparation of quinazoline compounds as B-Raf inhibitors.
Molecular Weight:	212.17
Molecular Formula:	C10H9FO4
Canonical SMILES:	COC(=O)C1=CC(=CC(=C1)F)C(=O)OC
InChI:	InChI=1S/C10H9FO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3
InChI Key:	XEOLLJWHFPBAMQ-UHFFFAOYSA-N
Boiling Point:	288.3 °C at 760 mmHg
Density:	1.252 g/cm³
LogP:	1.39890

Publication Number	Title	Priority Date
WO-2021181122-A1	Gpr52 modulator compounds	20200313
WO-2021090030-A1	Gpr52 modulator compounds	20191108
AU-2006328194-A1	Quinazoline derivatives, process for their preparation and their use as anti-cancer agents	20051222
BR-PI0620462-A2	compound, process for preparing a compound, pharmaceutical composition, use of a compound, and methods for producing a b-raf inhibitory effect and an anti-cancer effect in a warm-blooded animal, and for treating a disease.	20051222
CA-2632929-A1	Quinazoline derivatives, process for their preparation and their use as anti-cancer agents	20051222

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501
Signal Word:	Danger

Complexity:	230
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	212.04848693
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	212.04848693
Rotatable Bond Count:	4
Topological Polar Surface Area:	52.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7