2-methylbenzene-1,3,5-triol

• ChemBase ID: 107594
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: Cc1c(O)cc(O)cc1O
• Canonical SMILES: Oc1cc(O)c(c(c1)O)C
• InChI: InChI=1S/C7H8O3/c1-4-6(9)2-5(8)3-7(4)10/h2-3,8-10H,1H3
• InChIKey: BPHYZRNTQNPLFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzene-1,3,5-triol
• IUPAC Traditional name: 2,4,6-trihydroxytoluene
• Synonyms: 2-METHOXYRESORCINOL

Database IDs

• CAS Number: 2174-64-3
• PubChem SID: 162093789
• PubChem CID: 66606

CALCULATED PROPERTIES

• Acid pKa: 9.5216055
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5759301
• LogD (pH = 7.4): 1.5727195
• Log P: 1.5759712
• Molar Refractivity: 37.0419 cm^3
• Polarizability: 13.935353 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204277

MP Biomedicals Rare Chemical collection