1,3,5-Trihydroxybenzene dihydrate - CAS 6099-90-7

Catalog:	BB030891
Product Name:	1,3,5-Trihydroxybenzene dihydrate
CAS:	6099-90-7
Synonyms:	benzene-1,3,5-triol;dihydrate

Technical Data

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Computed Properties

IUPAC Name:	benzene-1,3,5-triol;dihydrate
Description:	1,3,5-Trihydroxybenzene dihydrate (CAS# 6099-90-7) is a reactant used in the synthesis of [2-13C, 4-13C]-(2R,3S)-catechin and [2-13C, 4-13C]-(2R,3R)-epicatechin.
Molecular Weight:	162.14
Molecular Formula:	C6H10O5
Canonical SMILES:	C1=C(C=C(C=C1O)O)O.O.O
InChI:	InChI=1S/C6H6O3.2H2O/c7-4-1-5(8)3-6(9)2-4;;/h1-3,7-9H;2*1H2
InChI Key:	MPYXTIHPALVENR-UHFFFAOYSA-N
Purity:	98 %, dihydrate
Appearance:	Off-white powder
LogP:	0.67480

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	63.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	3
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	162.05282342
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	5
Isotope Atom Count:	0
Monoisotopic Mass:	162.05282342
Rotatable Bond Count:	0
Topological Polar Surface Area:	62.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0