4-Formyl-3-hydroxybenzoic acid

CAT: 0127-OR929939-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR929939-01Size:100 mg

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CAS Number

619-12-5

MDL Number

MFCD05865188

Purity

95%

Smiles

OC(=O)c1ccc(C=O)c(O)c1

Chemical Information

4-Formyl-3-hydroxybenzoic acid

CAS Number	619-12-5
PubChem CID	317508
IUPAC Name	4-formyl-3-hydroxybenzoic acid
Molecular Formula	C8H6O4
Molecular Weight	166.13
XLogP	1.5
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	189

SMILES

C1=CC(=C(C=C1C(=O)O)O)C=O

InChI

InChI=1S/C8H6O4/c9-4-6-2-1-5(8(11)12)3-7(6)10/h1-4,10H,(H,11,12)

InChIKey

FDDHFCWYCKQKGY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 619-12-5

CID: 317508

Formula: C8H6O4

MW: 166.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	166.13
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	166.02660867
Monoisotopic Mass	166.02660867
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	189
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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Catalog	Name
FF66631-01	4-Formyl-3-hydroxybenzoic acid
sc-231731	3-Formyl-4-hydroxybenzoic acid
F05475	3-Formyl-4-hydroxybenzoic acid 97%
FF176915-01	4-Formyl-2-hydroxybenzoic acid
AAA61004-01	3-Formyl-2-hydroxybenzoic acid
TZB46112-01	2-Formyl-3-hydroxybenzoic acid
NID86955-01	3-Bromo-5-formyl-4-hydroxybenzoic acid
FJB64185-01	3-Chloro-5-formyl-4-hydroxybenzoic acid
HKB50052-01	3- (tert-Butyl) -5-formyl-4-hydroxybenzoic Acid
NKD19388-01	6-fluoro-2-formyl-3-hydroxybenzoic acid