2,3-dihydro-1,4-benzodioxin-5-ylmethanol

• ChemBase ID: 80489
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O1c2c(cccc2OCC1)CO
• Canonical SMILES: OCc1cccc2c1OCCO2
• InChI: InChI=1S/C9H10O3/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3,10H,4-6H2
• InChIKey: WATIARBIFSKYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxin-5-ylmethanol
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-5-ylmethanol
• Synonyms: 2,3-dihydro-1,4-benzodioxin-5-ylmethanol; (2,3-Dihydro-1,4-benzodioxin-5-yl)methanol; 2,3-Dihydro-5-(hydroxymethyl)-1,4-benzodioxine; (2,3-Dihydrobenzo[b][1,4]dioxin-5-yl)methanol

Database IDs

• CAS Number: 274910-19-9
• MDL Number: MFCD03659696
• PubChem SID: 162067609
• PubChem CID: 2776182

CALCULATED PROPERTIES

• Acid pKa: 14.639463
• 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: 17.104727 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C; 54-55°C
• Hydrophobicity(logP): 1.028

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%