4-Ethoxymethyl-benzoic acid

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CAS Number

146781-28-4

MDL Number

MFCD00228186

Smiles

C1c (ccc (c1) C (=O) O) COCC

Chemical Information

4-Ethoxymethyl-benzoic acid

CAS Number	146781-28-4
PubChem CID	308541
IUPAC Name	4-(ethoxymethyl)benzoic acid
Molecular Formula	C10H12O3
Molecular Weight	180.20
XLogP	1.8
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

CCOCC1=CC=C(C=C1)C(=O)O

InChI

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

InChIKey

XSNKLGMYKSJLHQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 146781-28-4

CID: 308541

Formula: C10H12O3

MW: 180.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.20
XLogP3	1.8
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
OR1080090-01	2- (ethoxymethyl) benzoic acid
OR1055332-01	(4- ((Ethoxymethyl) thio) phenyl) boronic acid
OR1095224-01	4- (Ethoxymethyl) benzaldehyde
BUP07597-01	4- (Ethoxymethyl) phenol
OR1066265-01	5- (Ethoxymethyl) nicotinic acid
OR1044937-01	4- (Hydroxyamino) benzoic acid
OR1044548-01	4- (Cyclohexylamino) benzoic acid
OR1040480-01	4- (Phenylsulfamoyl) benzoic acid
OR1038263-01	4- (Dimethylphosphoryl) benzoic acid
OR1073123-01	4- (Dichloromethyl) benzoic acid

Catalog	Name
FE158334-01	4- (Ethoxymethyl) benzoic acid
sc-316314	4-Ethoxymethyl-benzoic acid
sc-299311	4- (Ethoxymethyl) phenylacetic acid
sc-310257	3- (Ethoxymethyl) -4-methoxybenzoic acid
C6536-1000	4-(Aminomethyl)benzoic acid
Q-1185.0005	4-Hydroxymethyl-benzoic acid
ZHA53500-01	4- (Methylsulfonylmethyl) benzoic acid
XAA68348-01	4- (Propylsulfanyl) benzoic acid
FC142911-01	4- (Chlorosulfonyl) benzoic acid
QAA87243-01	4- (Nonyloxy) benzoic acid