Phloroglucinol Impurity 50

CAT: 1299-RM-P081850-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P081850-01Size:10 mg

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CAS Number

16790-41-3

Synonyms

3,4,5-trihydroxyphthalaldehyde

Molecular Formula

C8H6O5

Molecular Weight

182.13

Target Alternative Name

Phloroglucinol

Product Name Synonym

3,4,5-trihydroxyphthalaldehyde

Chemical Information

Fomecin B

metabolite of basidiomycete Fomes juniperinus; structure given iin first source

CAS Number	16790-41-3
PubChem CID	167570
IUPAC Name	3,4,5-trihydroxyphthalaldehyde
Molecular Formula	C8H6O5
Molecular Weight	182.13
XLogP	0.3
Topological Polar Surface Area	94.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	205

SMILES

C1=C(C(=C(C(=C1O)O)O)C=O)C=O

InChI

InChI=1S/C8H6O5/c9-2-4-1-6(11)8(13)7(12)5(4)3-10/h1-3,11-13H

InChIKey

BSOXVRQPIPFIDU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 16790-41-3

CID: 167570

Formula: C8H6O5

MW: 182.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	182.13
XLogP3	0.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	182.02152329
Monoisotopic Mass	182.02152329
Topological Polar Surface Area	94.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	205
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