2,4,5-trihydroxybenzaldehyde

• ChemBase ID: 149130
• Molecular Formular: C7H6O4
• Molecular Mass: 154.12014
• Monoisotopic Mass: 154.02660867
• SMILES: c1c(c(cc(c1O)O)O)C=O
• Canonical SMILES: O=Cc1cc(O)c(cc1O)O
• InChI: InChI=1S/C7H6O4/c8-3-4-1-6(10)7(11)2-5(4)9/h1-3,9-11H
• InChIKey: WNCNWLVQSHZVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trihydroxybenzaldehyde
• IUPAC Traditional name: 2,4,5-trihydroxybenzaldehyde
• Synonyms: 2,4,5-Trihydroxybenzaldehyde; 2,4,5-三羟基苯甲醛

Database IDs

• CAS Number: 35094-87-2
• MDL Number: MFCD00016592
• Beilstein Number: 2250084
• PubChem SID: 162243298; 24872865
• PubChem CID: 643387

CALCULATED PROPERTIES

• Acid pKa: 7.516927
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4209267
• LogD (pH = 7.4): 1.1798906
• Log P: 1.4250522
• Molar Refractivity: 38.5847 cm^3
• Polarizability: 14.128456 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-225 °C(lit.); ca 230°C dec.

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Linear Formula: (HO)3C6H2CHO

DETAILS

Sigma Aldrich - 493864

Packaging
1 g in glass bottle