Methyl 3-(Trifluoromethoxy)benzoate - CAS 148438-00-0

Catalog:	BB010301
Product Name:	Methyl 3-(Trifluoromethoxy)benzoate
CAS:	148438-00-0
Synonyms:	3-(trifluoromethoxy)benzoic acid methyl ester; methyl 3-(trifluoromethoxy)benzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-(trifluoromethoxy)benzoate
Description:	Used for the preparation of difluoro and trifluoro compounds as anticancer agents.
Molecular Weight:	220.15
Molecular Formula:	C9H7F3O3
Canonical SMILES:	COC(=O)C1=CC(=CC=C1)OC(F)(F)F
InChI:	InChI=1S/C9H7F3O3/c1-14-8(13)6-3-2-4-7(5-6)15-9(10,11)12/h2-5H,1H3
InChI Key:	YWSQRIKZJLRGPT-UHFFFAOYSA-N
Boiling Point:	204 °C at 760 mmHg
Density:	1.312 g/cm³
MDL:	MFCD00041005
LogP:	2.37180

Publication Number	Title	Priority Date
WO-2021063915-A1	Antibacterial compounds	20190930
TW-202104221-A	Compounds and methods for ep300 or cbp modulation and indications therefor	20190409
WO-2019168874-A1	Difluoromethoxylation and trifluoromethoxylation compositions and methods for synthesizing same	20180227
US-2021032181-A1	Difluoromethoxylation and trifluoromethoxylation compositions and methods for synthesizing same	20180227
TW-201609671-A	Substituted diaminopyrimidinyl compound, composition thereof, and treatment method using same	20131220

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	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
Signal Word:	Warning

Complexity:	227
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	220.03472857
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	220.03472857
Rotatable Bond Count:	3
Topological Polar Surface Area:	35.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4