Methyl 4-fluorobenzoate - CAS 403-33-8

Catalog:	BB024457
Product Name:	Methyl 4-fluorobenzoate
CAS:	403-33-8
Synonyms:	methyl 4-fluorobenzoate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 4-fluorobenzoate
Description:	Methyl 4-fluorobenzoate (CAS# 403-33-8) is an organic fluorinated building block used for the synthesis of various pharmaceutical compounds. It can be used for the preparation of Blonanserin (B595850).
Molecular Weight:	154.14
Molecular Formula:	C8H7FO2
Canonical SMILES:	COC(=O)C1=CC=C(C=C1)F
InChI:	InChI=1S/C8H7FO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChI Key:	MSEBQGULDWDIRW-UHFFFAOYSA-N
Boiling Point:	90-92 °C20 mmHg (lit.)
Purity:	95 %
Density:	1.192 g/cm³
Appearance:	Colorless to yellow liquid
MDL:	MFCD00017959
LogP:	1.61230

Publication Number	Title	Priority Date
CN-112326811-A	Method for predicting content of single crude oil in mixed crude oil	20200928
CN-111233707-A	Synthesis and refining method of 4-fluorobenzoylacetonitrile	20200427
CN-111233707-B	Synthesis and refining method of 4-fluorobenzoylacetonitrile	20200427
WO-2021168197-A1	Bifunctional degraders of interleukin-1 receptor-associated kinases and therapeutic use thereof	20200219
WO-2021105474-A1	New compounds for treatment of diseases related to dux4 expression	20191129

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[87-88-7]
Chloranilic acid
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Fluorinated Building Blocks

[1427357-61-6]
6-Fluoro-[1,2,4]triazolo[1,5-a]pyridine
[1106917-71-8]
[3-(Difluoromethoxy)phenyl]methanamine hydrochloride
[1820736-42-2]
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride
[479552-94-8]
1H-Pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate
[2454490-85-6]
2-(7,8-Difluoro-1-naphthyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
[1597-32-6]
2-Amino-6-fluoropyridine

Other Pyrimidines

[479552-94-8]
1H-Pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate
[1597-32-6]
2-Amino-6-fluoropyridine
[937601-34-8]
3-Bromo-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
[832739-73-8]
4-(3,5-Dichlorophenyl)pyrimidine-2-thiol
[451-46-7]
Ethyl 4-fluorobenzoate
[81290-20-2]
Trimethyl(trifluoromethyl)silane

GHS Hazard Statement:	H302 (84.78%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H318 (84.78%): Causes serious eye damage [Danger Serious eye damage/eye irritation]; H319 (15.22%): 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	139
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	154.04300762
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	154.04300762
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3