4-Propoxybenzoic acid

CAT: 0024-sc-232974Size: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-232974Size:5 g

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CAS Number

5438-19-7

Chemical Information

4-Propoxybenzoic Acid

4-Propoxybenzoic acid has been reported in Daphne oleoides and Trianthema portulacastrum with data available.

CAS Number	5438-19-7
PubChem CID	138500
IUPAC Name	4-propoxybenzoic acid
Molecular Formula	C10H12O3
Molecular Weight	180.20
XLogP	3.1
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	13
Formal Charge	0
Complexity	160

SMILES

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

InChI

InChI=1S/C10H12O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)

InChIKey

GDFUWFOCYZZGQU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5438-19-7

CID: 138500

Formula: C10H12O3

MW: 180.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.20
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	180.078644241
Monoisotopic Mass	180.078644241
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	160
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
sc-313534	3-Propoxybenzoic acid
sc-265861	2-n-Propoxybenzoic acid
sc-313220	3-Methoxy-2-propoxybenzoic acid
sc-318565	5-Chloro-2-propoxybenzoic acid
sc-318349	5-Bromo-2-propoxybenzoic acid
sc-277680	4,4,4-Trichlorobutyric acid
sc-262191	4,4,4-Trifluorobutyric acid
sc-262191A	4,4,4-Trifluorobutyric acid
sc-349750	4,4-difluoropentanoic acid
sc-349750A	4,4-difluoropentanoic acid

Catalog	Name
FP61815-01	4-Propoxybenzoic Acid
OR4707-01	4-n-Propoxybenzoic acid
EWB27543-01	2- (Cyclopentyloxy) -4-propoxybenzoic acid
PC1014475	3-Fluoro-4-propoxybenzoic acid
PC1010854	4-fluoro-3-propoxybenzoic acid
OR95120-01	3-Chloro-4-propoxybenzoic acid
OR1054244	3-Amino-4-propoxybenzoic acid
PC8853	2-Fluoro-4-propoxybenzoic acid
FWB11854-01	2-Butoxy-4-propoxybenzoic acid
EWB27651-01	2-Ethoxy-4-propoxybenzoic acid