Methyl 3,4-difluorobenzoate - CAS 369-25-5

Name: Methyl 3,4-difluorobenzoate
Brand: BOC Sciences
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Catalog:	BB023129
Product Name:	Methyl 3,4-difluorobenzoate
CAS:	369-25-5
Synonyms:	methyl 3,4-difluorobenzoate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 3,4-difluorobenzoate
Description:	Methyl 3,4-difluorobenzoate (CAS# 369-25-5) is used in preparation of disubstituted 1,5-Naphthyridines as ALK5 inhibitors and therapeutic uses thereof.
Molecular Weight:	172.13
Molecular Formula:	C8H6F2O2
Canonical SMILES:	COC(=O)C1=CC(=C(C=C1)F)F
InChI:	InChI=1S/C8H6F2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
InChI Key:	DWRVHDWKWKFSAI-UHFFFAOYSA-N
Boiling Point:	88 °C
Melting Point:	23-27 °C
Purity:	95 %
Density:	1.268 g/cm³
Appearance:	Solid
MDL:	MFCD00276597
LogP:	1.75140

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Related Functional Groups

Carbonyl Compounds

[87-88-7]C6H2Cl2O4
Chloranilic acid
[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[956439-56-8]C6H5N3O6
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[70912-52-6]C10H13NO4
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-

Fluorinated Building Blocks

[1946823-77-3]C7H9F3N2O
[1,4-Dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
[1866059-82-6]C4H6F4O2S
1,1,2,2-Tetrafluoro-3-methylsulfonylpropane
[865774-78-3]C16H21F2NO2
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[1018125-51-3]C12H12F3N3O2
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid
[35989-28-7]C7H3Cl2FO2
2,5-Dichloro-4-fluorobenzoic acid
[151585-93-2]C7H6FNO
2-Amino-6-fluorobenzaldehyde

Other Pyrimidines

[479552-94-8]C8H5F3N2O3S
1H-Pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate
[452-76-6]C7H6F2
2,4-Difluorotoluene
[150517-77-4]C8H7F4N
3-Fluoro-5-(trifluoromethyl)benzylamine
[351-28-0]C8H8FNO
3'-Fluoroacetanilide
[1632145-37-9]0
3-Methyl-3-(perfluoropyridin-4-yl)-1,5-dioxaspiro[5.5]undecane-2,4-dione
[451-46-7]C9H9FO2
Ethyl 4-fluorobenzoate

GHS Hazard Statement:	H302 (88.37%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-113480993-A	Fluorescent and phosphorescent emission material and preparation method thereof	20210705
CN-112876482-A	Polysubstituted heterocyclic derivative, preparation method and medical application thereof	20201231
WO-2021149776-A1	Arylamide derivative having antitumor activity	20200122
WO-2021071843-A1	Muscarinic acetylcholine m1 receptor antagonists	20191007
US-10836749-B1	Substituted quinoline-8-carbonitrile derivatives having androgen receptor degradation activity and uses thereof	20190923

Complexity:	172
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.03358575
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	172.03358575
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2