Methyl 2,4-difluorobenzoate - CAS 106614-28-2

Catalog:	BB001894
Product Name:	Methyl 2,4-difluorobenzoate
CAS:	106614-28-2
Synonyms:	methyl 2,4-difluorobenzoate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 2,4-difluorobenzoate
Description:	Methyl 2,4-difluorobenzoate (CAS# 106614-28-2) is a reagent used in the synthesis of pharmaceuticals. Used in the design and synthesis of integrin αvβ3 antagonists displaying antiplatelet activity.
Molecular Weight:	172.13
Molecular Formula:	C8H6F2O2
Canonical SMILES:	COC(=O)C1=C(C=C(C=C1)F)F
InChI:	InChI=1S/C8H6F2O2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3
InChI Key:	YQUHULOBTDYMAG-UHFFFAOYSA-N
Boiling Point:	128-129 °C (lit.)
Purity:	95 %
Density:	1.268 g/cm³
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD03093799
LogP:	1.75140

Publication Number	Title	Priority Date
WO-2021208963-A1	Bcl-2 inhibitor	20200415
WO-2021133817-A1	1h-pyrrolo[2,3-b]pyridine derivatives as bcl-2 inhibitors for the treatment of neoplastic and autoimmune diseases	20191227
CN-110878098-A	Preparation method of BCL-2 inhibitor-vetila	20191209
CN-112891348-A	Use and pharmaceutical composition of phenyl isoxazolyl methylene-naphthalene-ether derivatives	20191203
CN-112898289-A	Compounds for modulating FXR activity and uses thereof	20191203

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Related Functional Groups

Carbonyl Compounds

[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
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[1427004-19-0]
DBCO-PEG4-NHS ester
[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
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid

Fluorinated Building Blocks

[1106917-71-8]
[3-(Difluoromethoxy)phenyl]methanamine hydrochloride
[479552-94-8]
1H-Pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate
[1170836-29-9]
3-(1',3'-Dimethyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile
[351-28-0]
3'-Fluoroacetanilide
[1975118-13-8]
4-[3-(Difluoromethyl)-4-methyl-1H-pyrazol-1-yl]aniline
[1211518-11-4]
4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine

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
[150517-77-4]
3-Fluoro-5-(trifluoromethyl)benzylamine
[351-28-0]
3'-Fluoroacetanilide
[927800-47-3]
4-Chloro-6-fluoro-2-trichloromethyl-quinoline

GHS Hazard Statement:	H302 (95.24%): 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, P362, P403+P233, P405, and P501
Signal Word:	Danger

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:	1.9