Methyl 4-fluorocinnamate, predominantly trans - CAS 96426-60-7

Catalog:	BB041969
Product Name:	Methyl 4-fluorocinnamate, predominantly trans
CAS:	96426-60-7
Synonyms:	methyl (E)-3-(4-fluorophenyl)prop-2-enoate

Technical Data

Patents

Literatures

Computed Properties

IUPAC Name:	methyl (E)-3-(4-fluorophenyl)prop-2-enoate
Description:	Methyl 4-fluorocinnamate, predominantly trans (CAS# 96426-60-7) is a useful research chemical.
Molecular Weight:	180.18
Molecular Formula:	C10H9FO2
Canonical SMILES:	COC(=O)C=CC1=CC=C(C=C1)F
InChI:	InChI=1S/C10H9FO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3/b7-4+
InChI Key:	HSNCAEKOZRUMTB-QPJJXVBHSA-N
Boiling Point:	251.7 °C at 760 mmHg
Density:	1.165 g/cm³
Appearance:	White to beige powder or crystalline powder
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD00297011
LogP:	2.01190

Publication Number	Title	Priority Date
WO-2021179049-A1	Treatment of disorders associated with oxidative stress and compounds for same	20200313
US-2021323942-A1	Heterocyclic compounds for modulating nr2f6	20200225
WO-2021170658-A1	Heterocyclic compounds for modulating nr2f6	20200225
CN-108864374-B	Preparation method of ether high-water-retention polycarboxylate superplasticizer	20180601
CN-108864375-B	Preparation method of water-retention and mud-resistance type polycarboxylate superplasticizer	20180601

PMID	Publication Date	Title	Journal
21237663	20110201	Identification of curcumin derivatives as human glyoxalase I inhibitors: A combination of biological evaluation, molecular docking, 3D-QSAR and molecular dynamics simulation studies	Bioorganic & medicinal chemistry

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Related Functional Groups

Carbonyl Compounds

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DBCO-PEG4-NHS ester
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[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride

Fluorinated Building Blocks

[1427357-61-6]
6-Fluoro-[1,2,4]triazolo[1,5-a]pyridine
[2367-82-0]
1,2,3,5-Tetrafluorobenzene
[2454490-85-6]
2-(7,8-Difluoro-1-naphthyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[1018125-51-3]
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid
[452-76-6]
2,4-Difluorotoluene

Other Pyrimidines

[1183749-69-0]
2-(pyrimidin-2-yloxy)phenol
[1597-32-6]
2-Amino-6-fluoropyridine
[937601-34-8]
3-Bromo-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
[150517-77-4]
3-Fluoro-5-(trifluoromethyl)benzylamine
[351-28-0]
3'-Fluoroacetanilide
[13566-71-7]
4(3H)-Pyrimidinone,6-hydroxy-2-phenyl-

Complexity:	193
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	180.05865769
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	180.05865769
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7