3-ethoxy-4-methylbenzoic acid

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CAS Number

1250606-59-7

MDL Number

MFCD14647108

Smiles

C1 (c (ccc (c1) C (=O) O) C) OCC

Chemical Information

3-Ethoxy-4-methylbenzoic acid

CAS Number	1250606-59-7
PubChem CID	23136413
IUPAC Name	3-ethoxy-4-methylbenzoic acid
Molecular Formula	C10H12O3
Molecular Weight	180.20
XLogP	2.2
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	179

SMILES

CCOC1=C(C=CC(=C1)C(=O)O)C

InChI

InChI=1S/C10H12O3/c1-3-13-9-6-8(10(11)12)5-4-7(9)2/h4-6H,3H2,1-2H3,(H,11,12)

InChIKey

VLHHMGNQUJZGHE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1250606-59-7

CID: 23136413

Formula: C10H12O3

MW: 180.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.20
XLogP3	2.2
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	179
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

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PC1015982-01	2-Ethoxy-4-fluoro-3-methylbenzoic acid
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PC1016067-01	4-Ethoxy-3-fluoro-2-methylbenzoic acid

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SDA31560-01	4-Ethoxy-3-methylbenzoic acid
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