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3,4,5-Trihydroxybenzaldehyde Hydrate

CAT: 0572-TRC-T895820-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T895820-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
207742-88-9
Hazard Statement
No Data Available
Smiles
O.Oc1cc(C=O)cc(O)c1O
Molecular Formula
C7H6O4 . H2O
Molecular Weight
172.13
Shipping Conditions
Room Temperature

Chemical Information

3,4,5-Trihydroxybenzaldehyde hydrate
CAS Number207742-88-9
PubChem CID16211737
IUPAC Name3,4,5-trihydroxybenzaldehyde;hydrate
Molecular FormulaC7H8O5
Molecular Weight172.13
Topological Polar Surface Area78.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity135
SMILES
C1=C(C=C(C(=C1O)O)O)C=O.O
InChI
InChI=1S/C7H6O4.H2O/c8-3-4-1-5(9)7(11)6(10)2-4;/h1-3,9-11H;1H2
InChIKey
OSEOMYNJYKADOS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4,5-Trihydroxybenzaldehyde hydrate
CAS: 207742-88-9
CID: 16211737
Formula: C7H8O5
MW: 172.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.13
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass172.03717335
Monoisotopic Mass172.03717335
Topological Polar Surface Area78.8 Ų
Heavy Atom Count12
Formal Charge0
Complexity135
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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