4-Isopropoxybenzoic acid

CAT: 0127-BUP16998-01Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP16998-01Size:500 mg

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CAS Number

13205-46-4

Synonyms

AI312104, AI3 12104, AI3-12104

Purity

=98%

Smiles

CC(C)OC1=CC=C(C=C1)C(O)=O

Chemical Information

4-Isopropoxybenzoic acid

CAS Number	13205-46-4
PubChem CID	72972
IUPAC Name	4-propan-2-yloxybenzoic acid
Molecular Formula	C10H12O3
Molecular Weight	180.20
XLogP	2.8
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	169

SMILES

CC(C)OC1=CC=C(C=C1)C(=O)O

InChI

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

InChIKey

ZVERWTXKKWSSHH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13205-46-4

CID: 72972

Formula: C10H12O3

MW: 180.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.20
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	180.078644241
Monoisotopic Mass	180.078644241
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	169
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
OR1093491-01	4-Chloro-2-isopropoxybenzoic acid
PC1023050	4-Fluoro-3-isopropoxybenzoic acid
OR1098916-01	4-bromo-3-isopropoxybenzoic acid
OR1098885-01	4-Bromo-2-isopropoxybenzoic acid
PC1025578	4-Fluoro-2-isopropoxybenzoic acid
OR9794-01	3-Isopropoxybenzoic acid
OR939031-01	2-Isopropoxybenzoic acid
OR1082996-01	4- (tert-butyl) -2-isopropoxybenzoic acid
PC1018069-01	3,4-Difluoro-5-isopropoxybenzoic acid
PC1012852-01	4-Chloro-5-fluoro-2-isopropoxybenzoic acid

Catalog	Name
591868	4-Isopropoxybenzoic acid
JNA01832	2-Chloro-4-isopropoxybenzoic acid
431649-01	4-Chloro-3-isopropoxybenzoic acid
sc-266624	3-Cyano-4-isopropoxybenzoic acid
AR-B06613-01	3-Chloro-4-Isopropoxybenzoic Acid
CKA90149-01	3-Acetyl-4-isopropoxybenzoic Acid
417812-01	2-Fluoro-4-isopropoxybenzoic Acid
sc-312554	3-Bromo-4-isopropoxybenzoic acid
426168-01	3-Isopropoxybenzoic acid
sc-308125	2-Isopropoxybenzoic acid