4-Formyl-3-methoxybenzoic acid

CAT: 0127-OR1005606Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1005606Size:250 mg

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CAS Number

80893-99-8

Purity

97%

Smiles

O=C(O)C1=CC=C(C=O)C(OC)=C1

Chemical Information

4-Formyl-3-methoxybenzoic acid

CAS Number	80893-99-8
PubChem CID	18959531
IUPAC Name	4-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=C(C=CC(=C1)C(=O)O)C=O

InChI

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

InChIKey

HYBGYWUQRRQICT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 80893-99-8

CID: 18959531

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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