3-hydroxy-4-methylbenzamide

• ChemBase ID: 270437
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(c1cc(c(cc1)C)O)N
• Canonical SMILES: NC(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C8H9NO2/c1-5-2-3-6(8(9)11)4-7(5)10/h2-4,10H,1H3,(H2,9,11)
• InChIKey: VMZTVTOXQLYTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-methylbenzamide
• IUPAC Traditional name: 3-hydroxy-4-methylbenzamide
• Synonyms: 3-hydroxy-4-methylbenzamide

Database IDs

• CAS Number: 135679-95-7
• MDL Number: MFCD11110232
• PubChem SID: 164326347
• PubChem CID: 354089

CALCULATED PROPERTIES

• Acid pKa: 9.210415
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0336576
• LogD (pH = 7.4): 1.0271145
• Log P: 1.0337422
• Molar Refractivity: 42.1585 cm^3
• Polarizability: 15.541279 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.776

Product Information

• Purity: 95%; 98%