3,4-dihydro-2H-1-benzopyran-4-ol

• ChemBase ID: 140112
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1ccc2c(c1)C(CCO2)O
• Canonical SMILES: OC1CCOc2c1cccc2
• InChI: InChI=1S/C9H10O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2
• InChIKey: MGSHXMOLUWTMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-4-ol
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-4-ol
• Synonyms: 3,4-Dihydro-2H-1-benzopyran-4-ol; 4-Chromanol; 3,4-二氢-2H-1-苯并吡喃-4-醇; 4-二乙酰醇; 4-色原烷醇

Database IDs

• CAS Number: 1481-93-2
• EC Number: 216-041-4
• MDL Number: MFCD00006849
• Beilstein Number: 130800
• PubChem SID: 24858311; 162234356
• PubChem CID: 92890

CALCULATED PROPERTIES

• Acid pKa: 14.162217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99642664
• LogD (pH = 7.4): 0.9964266
• Log P: 0.99642664
• Molar Refractivity: 41.9037 cm^3
• Polarizability: 16.410896 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42°C; 42-44 °C(lit.)
• Boiling Point: 79-81°C/5mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; 97%
• Empirical Formula (Hill Notation): C9H10O2

DETAILS

Sigma Aldrich - 303895

Packaging
1 g in glass bottle