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

• ChemBase ID: 149629
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: c1ccc2c(c1)CC(=O)OC2
• Canonical SMILES: O=C1OCc2c(C1)cccc2
• InChI: InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2
• InChIKey: ILHLUZUMRJQEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-1H-2-benzopyran-3-one
• IUPAC Traditional name: 3-isochromanone
• Synonyms: 3-Isochromanone; 3,4-dihydro-1H-2-benzopyran-3-one; 3-IsochroManone; 3-异色酮

Database IDs

• CAS Number: 4385-35-7
• EC Number: 224-493-9
• MDL Number: MFCD00043005
• Beilstein Number: 123692
• PubChem SID: 24862071; 162243792
• PubChem CID: 78092

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5081154
• LogD (pH = 7.4): 1.5081154
• Log P: 1.5081154
• Molar Refractivity: 40.6893 cm^3
• Polarizability: 15.877846 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82 °C(lit.)
• Hydrophobicity(logP): 0.416

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C9H8O2

DETAILS

Sigma Aldrich - 359351

Packaging
1 g in glass bottle