CAS 6099-90-7 Phloroglucinol dihydrate (HCID 80196)

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Basic information

CAS: 6099-90-7
Standard SMILES: O.O.Oc1cc(O)cc(O)c1
InChIKey: MPYXTIHPALVENR-UHFFFAOYSA-N
Molecular formula: C6H10O5
Average molar mass: 162.14 g/mol
Monoisotopic mass: 162.05282342

Overview

See also: 1,3,5-Benzenetriol, hydrate (1:2) (annotation moved to).

Names & identifiers

Preferred name: Phloroglucinol dihydrate
IUPAC: benzene-1,3,5-triol;dihydrate
English name: Phloroglucinol dihydrate
Molecular formula: C6H10O5
Molecular weight: 162.14

Names & synonyms

Phloroglucinol dihydratebenzene-1,3,5-triol dihydrate1,3,5-Trihydroxybenzene dihydratebenzene-1,3,5-triol;dihydrateDTXSID30465860X7B22BRG1MFCD00149090Phloroglucinol, dihydrateCCRIS 6521NCGC00166270-01UNII-0X7B22BRG1Phloroglucinol dihydrate; Benzene-1,3,5-triol dihydrate; 1,3,5-Benzenetriol Hydrate (1:2); 1,3,5-Benzenetriol Dihydrate (9CI); Phloroglucinol Dihydrate (8CI)

Show more names

PHLOROGLUCINPHLORGLUCINOL DIHYDRATEPhloglucinol1,3,5-hydroxyPhlorogluctinolPHLOROGLUCINOL(RG)m-Trihydroxybenzene1,3,5-hydroxyphenylPHLOROGLUCINOL 2HYD

PHLOROGLUCINOL HYDRATESCHEMBL310716benzene-1,3,5-trioldihydrateorb1992092DTXCID1026586Tox21_112385PHLOROGLUCINOL DIHYDRATE [MI]SBB060423

Database identifiers

Properties

Computed structural properties

Topological polar surface area: 62.7 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 63.3

Physicochemical properties

Melting point: 218 · 218-221 °C (A)(lit.)
Flash point: 100 °C · 100 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Sparingly soluble in water, freely soluble in ethanol (96 per cent), practically insoluble in methylene chloride.
form: Crystalline Powder
color: Almost white to beige
Water Solubility: slightly soluble
Sensitive: Light Sensitive
Merck: 14 · 14,7328
BRN: 5109263 · 5109263
Stability: Stable. Incompatible with acid chlorides, acid anhydrides, bases, oxidizing agents. Combustible.
InChI: InChI=1S/C6H6O3.2H2O/c7-4-1-5(8)3-6(9)2-4;;/h1-3,7-9H;2*1H2
InChIKey: MPYXTIHPALVENR-UHFFFAOYSA-N
SMILES: C1(O)C=C(C=C(O)C=1)O.O.O
CAS DataBase Reference: 6099 · 6099-90-7(CAS DataBase Reference)

Safety & regulation

Safety data

wgk: 2
tsca: Yes
rtecs: DC4662500
hs_code: 29072990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37/39-26-36-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H412
Hazard Classifications: Aquatic Chronic 3
Precautionary statements: P273-P501

Chemistry & industry

Applications · 3 items

DescriptionPhloroglucinol dihydrate is a spasmolytic agent to treat colic, as well as spastic pain of the digestive and biliary tracts.

UsesIn diazo-type printing, textile dyeing. In cosmetics, as antioxidant; hair colorant. As reagent for detection of aldehydes, carbohydrates including lignin, and HCl. Cloud seeding. Rooting medium for woody plants.

UsesPhloroglucinol Dihydrate is a reactant used in the synthesis of [2-13C, 4-13C]-(2R,3S)-catechin and [2-13C, 4-13C]-(2R,3R)-epicatechin.