2-Formyl-3-methoxybenzoic acid

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CAS Number

60407-04-7

MDL Number

MFCD18452452

Smiles

C1ccc (c (c1C (=O) O) C=O) OC

Chemical Information

2-Formyl-3-methoxybenzoic acid

CAS Number	60407-04-7
PubChem CID	12730356
IUPAC Name	2-formyl-3-methoxybenzoic acid
Molecular Formula	C9H8O4
Molecular Weight	180.16
XLogP	1.2
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	202

SMILES

COC1=CC=CC(=C1C=O)C(=O)O

InChI

InChI=1S/C9H8O4/c1-13-8-4-2-3-6(9(11)12)7(8)5-10/h2-5H,1H3,(H,11,12)

InChIKey

YIZSVEAVNICESG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 60407-04-7

CID: 12730356

Formula: C9H8O4

MW: 180.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.16
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	180.04225873
Monoisotopic Mass	180.04225873
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	202
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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