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

• ChemBase ID: 53207
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: c1ccc2c(c1)C(=O)CCO2
• Canonical SMILES: O=C1CCOc2c1cccc2
• InChI: InChI=1S/C9H8O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2
• InChIKey: MSTDXOZUKAQDRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 2,3-dihydro-1-benzopyran-4-one
• Synonyms: Chroman-4-one; 2,3-Dihydro-1-benzopyran-4-one; 4-Chromanone; CHROMANONE; 2,3-Dihydro-4H-1-benzopyran-4-one; 4-ChroManone; 2,3-二氢苯并吡喃-4-酮; 4-二氢色原酮; 二氢色原-4-酮

Database IDs

• CAS Number: 1341-36-2; 491-37-2
• EC Number: 207-736-3
• MDL Number: MFCD00006840
• Beilstein Number: 124652
• PubChem SID: 24856393; 24847484; 162057970
• PubChem CID: 68110

CALCULATED PROPERTIES

• Acid pKa: 14.413349
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3115638
• LogD (pH = 7.4): 1.3115637
• Log P: 1.3115638
• Molar Refractivity: 41.0643 cm^3
• Polarizability: 15.8513155 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37 °C; 35-38 °C(lit.); 35-38°C; 36-40°C
• Boiling Point: 127-128 °C/13 mmHg(lit.); 127-128°C/13mm; 127-128°C/13mm
• Flash Point: >110 °C; >110°C; >230 °F; 110°C(230°F)
• Refractive Index: 1.575; 1.5750; n20/D 1.575(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DJ2981225
• German water hazard class: 2
• TSCA Listed: false; 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%; 97%; 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C9H8O2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05224042

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 122351

Packaging
10 g in glass bottle