3-Formyl-2-methoxybenzoic acid

CAT: 0127-OR1082134Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR1082134Size:1 g

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CAS Number

1289170-62-2

MDL Number

MFCD24387285

Purity

97%

Smiles

C1 (cccc (c1OC) C (=O) O) C=O

Chemical Information

3-Formyl-2-methoxybenzoic acid

CAS Number	1289170-62-2
PubChem CID	12168433
IUPAC Name	3-formyl-2-methoxybenzoic acid
Molecular Formula	C9H8O4
Molecular Weight	180.16
XLogP	0.9
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=C(C=CC=C1C(=O)O)C=O

InChI

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

InChIKey

YBSAMWVRKAEQLT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1289170-62-2

CID: 12168433

Formula: C9H8O4

MW: 180.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.16
XLogP3	0.9
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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