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

• ChemBase ID: 54069
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1ccc2c(c1)OC(CO2)CO
• Canonical SMILES: OCC1COc2c(O1)cccc2
• InChI: InChI=1S/C9H10O3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7,10H,5-6H2
• InChIKey: GWQOQQVKVOOHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxin-2-ylmethanol
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-2-ylmethanol
• Synonyms: (2,3-Dihydro-benzo[1,4]dioxin-2-yl)-methanol; 2,3-dihydro-1,4-benzodioxin-2-ylmethanol; 1,4-Benzodioxan-2-methanol; 2-Hydroxymethyl-1,4-benzodioxan; (2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methanol; 1,4-Benzodioxane-2-methanol; 2-Hydroxymethyl-1,4-benzodioxane; 1,4-苯并二噁烷-2-甲醇; 2-羟基甲基-1,4-苯并二噁烷; 2-羟基甲基-1,4-苯并二恶烷

Database IDs

• CAS Number: 3663-82-9
• EC Number: 222-921-9
• MDL Number: MFCD00006822
• Beilstein Number: 83736
• PubChem SID: 24895598; 162058832
• PubChem CID: 19314

CALCULATED PROPERTIES

• Acid pKa: 14.583295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8560434
• LogD (pH = 7.4): 0.8560434
• Log P: 0.8560434
• Molar Refractivity: 42.9779 cm^3
• Polarizability: 17.110548 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-90 °C(lit.); 87-91°C; 88 - 90°C; 98-100°C
• Hydrophobicity(logP): 1.116

Safety Information

• Storage Warning: IRRITANT
• RTECS: DF3660000
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H10O3

DETAILS

Sigma Aldrich - H38403

Packaging
25 g in poly bottle
5 g in glass bottle