2,4-dihydroxy-N-(2-hydroxyethyl)benzamide

• ChemBase ID: 145871
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1cc(c(cc1O)O)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C9H11NO4/c11-4-3-10-9(14)7-2-1-6(12)5-8(7)13/h1-2,5,11-13H,3-4H2,(H,10,14)
• InChIKey: HHSJOVPBCHTADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxy-N-(2-hydroxyethyl)benzamide
• IUPAC Traditional name: 2,4-dihydroxy-N-(2-hydroxyethyl)benzamide
• Synonyms: 2,4-Dihydroxybenzoic ethanolamide; 2,4-Dihydroxy-N-(2-hydroxyethyl)benzamide; 2,4-二羟基苯甲酸乙醇酰胺; 2,4-二羟基-N-(2-羟乙基)苯甲酰胺

Database IDs

• CAS Number: 24207-41-8
• EC Number: 246-077-6
• MDL Number: MFCD00002835
• PubChem SID: 162240071; 24853932
• PubChem CID: 90408

CALCULATED PROPERTIES

• Acid pKa: 8.0398
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.3990872
• LogD (pH = 7.4): 0.31068358
• Log P: 0.40032953
• Molar Refractivity: 50.2872 cm^3
• Polarizability: 18.761995 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 96%
• Linear Formula: (HO)2C6H3CONHCH2CH2OH

DETAILS

Sigma Aldrich - 232815

Packaging
10 g in glass bottle