3-Propoxybenzoic acid

CAT: 0024-sc-313534Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-313534Size:500 mg

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CAS Number

190965-42-5

Chemical Information

3-Propoxybenzoic acid

CAS Number	190965-42-5
PubChem CID	586799
IUPAC Name	3-propoxybenzoic acid
Molecular Formula	C10H12O3
Molecular Weight	180.20
XLogP	2.9
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	168

SMILES

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

InChI

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

InChIKey

ZMXUPQVAIFGMPS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 190965-42-5

CID: 586799

Formula: C10H12O3

MW: 180.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.20
XLogP3	2.9
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	168
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-313220	3-Methoxy-2-propoxybenzoic acid
sc-312929	3-Ethoxy-4-propoxybenzoic acid
sc-232974	4-Propoxybenzoic acid
sc-312557	3-Bromo-4-propoxybenzoic acid
sc-265861	2-n-Propoxybenzoic acid
sc-312571	3-Bromo-5-methoxy-4-propoxybenzoic acid
sc-346688A	3-chloro-5-methoxy-4-propoxybenzoic acid
sc-346688	3-chloro-5-methoxy-4-propoxybenzoic acid
sc-346681A	3-chloro-5-ethoxy-4-propoxybenzoic acid
sc-346681	3-chloro-5-ethoxy-4-propoxybenzoic acid

Catalog	Name
OR55479	3-n-Propoxybenzoic acid
020090	2-Propoxybenzoic Acid
PC1014475	3-Fluoro-4-propoxybenzoic acid
PC1010854	4-fluoro-3-propoxybenzoic acid
OR1081607-01	3-Bromo-2-propoxybenzoic acid
OR1054244	3-Amino-4-propoxybenzoic acid
OR95120-01	3-Chloro-4-propoxybenzoic acid
426260-01	3-Methoxy-4-propoxybenzoic acid
OR1090023-01	3- (Methylthio) -2-propoxybenzoic acid
OR0589	4-Methoxy-3-propoxybenzoic acid