3-Cyclobutylbenzoic acid

CAT: 0926-UAA93619-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-UAA93619-01Size:50 mg

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CAS Number

19936-19-7

MDL Number

MFCD20651608

Smiles

C1CC (C1) C2=CC (=CC=C2) C (=O) O

Molecular Formula

C11H12O2

Molecular Weight

176.21 g/mol

Controlled

Chemical Information

3-Cyclobutylbenzoic acid

CAS Number	19936-19-7
PubChem CID	83827586
IUPAC Name	3-cyclobutylbenzoic acid
Molecular Formula	C11H12O2
Molecular Weight	176.21
XLogP	3.5
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	196

SMILES

C1CC(C1)C2=CC(=CC=C2)C(=O)O

InChI

InChI=1S/C11H12O2/c12-11(13)10-6-2-5-9(7-10)8-3-1-4-8/h2,5-8H,1,3-4H2,(H,12,13)

InChIKey

UJQRIEBZAHFCEV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 19936-19-7

CID: 83827586

Formula: C11H12O2

MW: 176.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	176.21
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	176.083729621
Monoisotopic Mass	176.083729621
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
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
DAA15870-01	4-Cyclobutylbenzoic acid
SKB39053-01	2-Cyclobutylbenzoic acid
FAA96183-01	3,3-oxydipropanoic acid
CAA36661-01	3,3-Difluorobutanoic acid
DAA17774-01	3,3-Dimethylpentanoic acid
RLC35226-01	3,3-Dicyclobutylpropanoic acid
FD79195-01	3,3-Difluoropentanedioic Acid
FD33667-01	3,3-Diphenylpropionic acid
IWC69923-01	3,3-Difluoropentanoic acid
FD33699-01	3,3-Dimethylglutaric acid

Catalog	Name
OR1097414-01	3-Cyclobutylbenzoic acid
OR1098053	4-Cyclobutylbenzoic acid
34825450-01	3,3',5-Triiodothyroacetic acid, free acid
C7173-500	3,3-Dimethylglutaric acid
HY-W016614	3,3'-Thiodipropanoic acid
TRC-D445368-10MG	3,3-Difluorocyclopentanecarboxylic Acid
TRC-D491725-25G	3,3-Diphenylpropionic Acid
sc-209691	3,3'-Dithiobisbenzoic Acid
sc-347292	3,3-dicyclopropylpropanoic acid
TRC-D263058-250MG	3,3'-Diselenobispropionic Acid