2-tert-Butoxybenzoic acid

CAT: 0926-FB65817-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-FB65817-01Size:25 mg

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CAS Number

243863-88-9

MDL Number

MFCD03425270

Smiles

CC (C) (C) OC1=CC=CC=C1C (=O) O

Molecular Formula

C11H14O3

Molecular Weight

194.23 g/mol

Controlled

Chemical Information

2-(Tert-butoxy)benzoic acid

CAS Number	243863-88-9
PubChem CID	18327160
IUPAC Name	2-[(2-methylpropan-2-yl)oxy]benzoic acid
Molecular Formula	C11H14O3
Molecular Weight	194.23
XLogP	2.6
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	205

SMILES

CC(C)(C)OC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C11H14O3/c1-11(2,3)14-9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)

InChIKey

MQFDMZNZEHTLND-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 243863-88-9

CID: 18327160

Formula: C11H14O3

MW: 194.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	194.23
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	194.094294304
Monoisotopic Mass	194.094294304
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	205
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
FB66288-01	4-tert-Butoxybenzoic acid
HAA61160-01	2-tert-Butylsulfanylbenzoic acid
RCA66702-01	2- (tert-Butoxy) -2-phenylacetic acid
PDA78713-01	(2-tert-Butylphenyl) boronic acid
SRB62875-01	2- (tert-Butylsulfamoyl) acetic acid
MDA10050-01	2- (tert-Butoxy) propanoic acid
LHB46095	2- ((tert-Butoxycarbonyl) amino) -2-cyclobutylacetic acid
JBD31306-01	2- (tert-Butyl carboxy) -2-ethylbutanoic acid
TDA74814-01	2- (4-tert-Butylphenyl) -2-methylpropanoic acid
HAA09990-01	2- (4-tert-Butylphenyl) -2-oxoacetic acid