2,4,6-Trihydroxybenzoic Acid Monohydrate

Product Information

Molecular Formula:
C7H8O6
Molecular Weight:
188.13
Description
2,4,6-Trihydroxybenzoic Acid Monohydrate (CAS# 71989-93-0) is a useful research chemical.
Synonyms
2,4,6-trihydroxybenzoic acid;hydrate; 2,4,6-trihydroxybenzoic acid;hydrate
IUPAC Name
2,4,6-trihydroxybenzoic acid;hydrate
Canonical SMILES
C1=C(C=C(C(=C1O)C(=O)O)O)O.O
InChI
InChI=1S/C7H6O5.H2O/c8-3-1-4(9)6(7(11)12)5(10)2-3;/h1-2,8-10H,(H,11,12);1H2
InChI Key
HWZIRFCGHAROOI-UHFFFAOYSA-N
Boiling Point
426.5 °C at 760 mmHg
Melting Point
205 °C (lit.)
Flash Point
Not applicable
Purity
90 %
Appearance
Beige powder
LogP
0.43730

Safety Information

Hazards
H315 - H319 - H335
Precautionary Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
1
Exact Mass
188.03208797 g/mol
Monoisotopic Mass
188.03208797 g/mol
Topological Polar Surface Area
99Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
169
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
2
Compound Is Canonicalized
Yes

Patents

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WO-2021119554-A1 Compositions and methods for potentiating immune activity 2019-12-12
CN-111184866-A Combination therapy for bacterial infections 2018-11-14
US-2020155641-A1 Combination treatment of bacterial infection 2018-11-14
CN-109293493-A With the inhibition active novel benzhydryl class compound of mycobacterium tuberculosis 2018-10-29
CN-109293493-B Novel benzhydryl compounds with mycobacterium tuberculosis inhibiting activity 2018-10-29
WO-2019173507-A1 Antibacterial agents : arylalkylcarboxamido phloroglucinols 2018-03-06
US-2021017126-A1 Antibacterial Agents: Arylalkylcarboxamido Phloroglucinols 2018-03-06
WO-2019156093-A1 Rubber composition and tire 2018-02-07
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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