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

• ChemBase ID: 85715
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: O1Cc2ccccc2CC1
• Canonical SMILES: O1CCc2c(C1)cccc2
• InChI: InChI=1S/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2
• InChIKey: HEBMCVBCEDMUOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-1H-2-benzopyran
• IUPAC Traditional name: isochroman
• Synonyms: Isochroman; 3,4-Dihydro-1H-isochromene; 3,4-Dihydro-1H-2-benzopyran; Isochroman; 异色满

Database IDs

• CAS Number: 493-05-0
• EC Number: 207-774-0
• MDL Number: MFCD00006913
• PubChem SID: 24895935; 162072831
• PubChem CID: 96266

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.888911
• LogD (pH = 7.4): 1.888911
• Log P: 1.888911
• Molar Refractivity: 40.9347 cm^3
• Polarizability: 15.740762 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-90°C/12mm; 89-90°C/12mm
• Flash Point: 150.8 °F; 66 °C; 66°C; 66°C(151°F)
• Density: 1.067; 1.067 g/mL at 25 °C(lit.)
• Refractive Index: 1.545; 1.5450; n20/D 1.545(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C9H10O

DETAILS

MP Biomedicals - 05201411

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I15807

Packaging
25 g in glass bottle