3,5-dihydroxybenzaldehyde

• ChemBase ID: 13739
• Molecular Formular: C7H6O3
• Molecular Mass: 138.12074
• Monoisotopic Mass: 138.03169405
• SMILES: c1(cc(cc(c1)C=O)O)O
• Canonical SMILES: O=Cc1cc(O)cc(c1)O
• InChI: InChI=1S/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H
• InChIKey: HAQLHRYUDBKTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydroxybenzaldehyde
• IUPAC Traditional name: 3,5-dihydroxybenzaldehyde
• Synonyms: 3,5-Dihydroxybenzaldehyde; 5-Formylresorcinol; 5-Formylbenzene-1,3-diol; 3,5-Dihydroxybenzaldehyde; 3,5-二羟基苯甲醛

Database IDs

• CAS Number: 26153-38-8
• EC Number: 247-479-4
• MDL Number: MFCD00016611
• Beilstein Number: 1930147
• PubChem SID: 24863374; 24862890; 160977046
• PubChem CID: 94365

CALCULATED PROPERTIES

• Acid pKa: 8.680836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0783331
• LogD (pH = 7.4): 1.0565574
• Log P: 1.0786176
• Molar Refractivity: 36.6038 cm^3
• Polarizability: 13.462885 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-158 °C; 153-158 °C(lit.); 153-158°C; 158-161°C; 159-160°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, AIR SENSITIVE; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Grade: purum
• Linear Formula: (HO)2C6H3CHO

DETAILS

Sigma Aldrich - 368113

Packaging
1 g in glass bottle