3,4,5-trihydroxybenzaldehyde hydrate

• ChemBase ID: 150565
• Molecular Formular: C7H8O5
• Molecular Mass: 172.13542
• Monoisotopic Mass: 172.03717336
• SMILES: c1c(cc(c(c1O)O)O)C=O.O
• Canonical SMILES: O=Cc1cc(O)c(c(c1)O)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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trihydroxybenzaldehyde hydrate
• IUPAC Traditional name: 3,4,5-trihydroxybenzaldehyde hydrate
• Synonyms: 3,4,5-Trihydroxybenzaldehyde monohydrate; 3,4,5-Trihydroxybenzaldehyde hydrate; 3,4,5-三羟基苯甲醛 一水合物

Database IDs

• CAS Number: 207742-88-9
• EC Number: 237-168-1
• MDL Number: MFCD00149124
• PubChem SID: 162244726; 24855715
• PubChem CID: 16211737

CALCULATED PROPERTIES

• Acid pKa: 6.9628124
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7604611
• LogD (pH = 7.4): 0.21187137
• Log P: 0.7750522
• Molar Refractivity: 38.5847 cm^3
• Polarizability: 14.128882 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: (HO)3C6H2CHO·H2O

DETAILS

Sigma Aldrich - 259594

Packaging
1 g in glass bottle
5 g in poly bottle