4-fluoro-3-propoxybenzoic acid

CAT: 0127-PC1010854Size: 1 EachDry Ice: NoHazardous: No

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CAT#:0127-PC1010854Size:1 Each

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CAS Number

1378519-47-1

MDL Number

MFCD18426788

Purity

95%

Smiles

C1 (c (ccc (c1) C (=O) O) F) OCCC

Chemical Information

4-Fluoro-3-propoxybenzoic acid

CAS Number	1378519-47-1
PubChem CID	59132411
IUPAC Name	4-fluoro-3-propoxybenzoic acid
Molecular Formula	C10H11FO3
Molecular Weight	198.19
XLogP	2.3
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	14
Formal Charge	0
Complexity	196

SMILES

CCCOC1=C(C=CC(=C1)C(=O)O)F

InChI

InChI=1S/C10H11FO3/c1-2-5-14-9-6-7(10(12)13)3-4-8(9)11/h3-4,6H,2,5H2,1H3,(H,12,13)

InChIKey

DIIVQGZKRBVHKX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1378519-47-1

CID: 59132411

Formula: C10H11FO3

MW: 198.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	198.19
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	198.06922237
Monoisotopic Mass	198.06922237
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	196
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC1014475	3-Fluoro-4-propoxybenzoic acid
PC8853	2-Fluoro-4-propoxybenzoic acid
PC51389	4-Fluoro-2-propoxybenzoic acid
PC1018743-01	2-Ethoxy-3-fluoro-4-propoxybenzoic acid
PC1018195-01	3-Fluoro-2-methoxy-4-propoxybenzoic acid
PC1018074-01	3-Fluoro-2- (methylthio) -4-propoxybenzoic acid
PC1019393-01	3-Fluoro-2-formyl-4-propoxybenzoic acid
PC1016447	2-Fluoro-3-propoxybenzoic acid
PC1010867	3-fluoro-5-propoxybenzoic acid
OR95120-01	3-Chloro-4-propoxybenzoic acid

Catalog	Name
sc-232974	4-Propoxybenzoic acid
426260-01	3-Methoxy-4-propoxybenzoic acid
sc-312929	3-Ethoxy-4-propoxybenzoic acid
sc-312557	3-Bromo-4-propoxybenzoic acid
JCA69115-01	3-Amino-4-propoxybenzoic acid
431679-01	4-Chloro-3-propoxybenzoic acid
sc-313534	3-Propoxybenzoic acid
EXB24344-01	2- (3-Methoxypropoxy) -4-propoxybenzoic acid
EWB27543-01	2- (Cyclopentyloxy) -4-propoxybenzoic acid
FWB11854-01	2-Butoxy-4-propoxybenzoic acid