4-hydroxybenzamide

• ChemBase ID: 7800
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1c(ccc(c1)C(=O)N)O
• Canonical SMILES: NC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)
• InChIKey: QXSAKPUBHTZHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybenzamide
• IUPAC Traditional name: 4-hydroxybenzamide
• Synonyms: 4-Hydroxybenzamide; 4-Hydroxybenzamide; 4-羟基苯甲酰胺

Database IDs

• CAS Number: 619-57-8
• EC Number: 210-602-7
• MDL Number: MFCD00007997
• Beilstein Number: 1906921
• PubChem SID: 24856366; 160971107
• PubChem CID: 65052

CALCULATED PROPERTIES

• Acid pKa: 8.494483
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5198831
• LogD (pH = 7.4): 0.4869402
• Log P: 0.5203208
• Molar Refractivity: 37.1173 cm^3
• Polarizability: 13.781023 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C; 159-162°C; 161-162 °C(lit.); 161-162°C
• Hydrophobicity(logP): 0.327

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 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: 95%; 98%; 98+%
• Linear Formula: HOC6H4CONH2

DETAILS

Sigma Aldrich - 270253

Packaging
5, 25 g in glass bottle