2,3-dihydro-1,4-benzodioxin-6-ylmethanol

• ChemBase ID: 51889
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c12c(OCCO1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H10O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5,10H,3-4,6H2
• InChIKey: FFLHNBGNAWYMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxin-6-ylmethanol
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-ylmethanol
• Synonyms: 2,3-Dihydro-1,4-benzodioxin-6-ylmethanol; (2,3-Dihydro-1,4-benzodioxin-6-yl)methanol; 2,3-Dihydro-6-(hydroxymethyl)-1,4-benzodioxine

Database IDs

• CAS Number: 39270-39-8
• MDL Number: MFCD01317581
• PubChem SID: 162056652
• PubChem CID: 2776174

CALCULATED PROPERTIES

• Acid pKa: 14.947712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7190286
• LogD (pH = 7.4): 0.71902853
• Log P: 0.7190286
• Molar Refractivity: 43.8313 cm^3
• Polarizability: 17.10443 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 129°C/0.2mm
• Hydrophobicity(logP): 1.028

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%