2-(3,5-dihydroxyphenyl)benzene-1,3,5-triol

• ChemBase ID: 295848
• Molecular Formular: C12H10O5
• Molecular Mass: 234.2048
• Monoisotopic Mass: 234.05282342
• SMILES: c1c(cc(cc1O)O)c1c(cc(cc1O)O)O
• Canonical SMILES: Oc1cc(O)c(c(c1)O)c1cc(O)cc(c1)O
• InChI: InChI=1S/C12H10O5/c13-7-1-6(2-8(14)3-7)12-10(16)4-9(15)5-11(12)17/h1-5,13-17H
• InChIKey: KICYRZIVKKYRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dihydroxyphenyl)benzene-1,3,5-triol
• IUPAC Traditional name: 2-(3,5-dihydroxyphenyl)benzene-1,3,5-triol
• Synonyms: 2,3',4,5',6-Pentahydroxybiphenyl; Phloroglucide; 2,3',4,5',6-五羟基联苯

Database IDs

• CAS Number: 491-45-2
• MDL Number: MFCD00044547
• Beilstein Number: 3324960
• PubChem SID: 180681379
• PubChem CID: 248349

CALCULATED PROPERTIES

• Acid pKa: 8.645246
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 2.1023357
• LogD (pH = 7.4): 2.0784752
• Log P: 2.1026447
• Molar Refractivity: 61.0987 cm^3
• Polarizability: 24.301956 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 296°C dec.

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%