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

• ChemBase ID: 278738
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C(=NC1c2c(OCC1)cccc2)=O
• Canonical SMILES: O=C=NC1CCOc2c1cccc2
• InChI: InChI=1S/C10H9NO2/c12-7-11-9-5-6-13-10-4-2-1-3-8(9)10/h1-4,9H,5-6H2
• InChIKey: AXOVCCFEDUFHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-3,4-dihydro-2H-1-benzopyran
• IUPAC Traditional name: 4-isocyanato-3,4-dihydro-2H-1-benzopyran
• Synonyms: 4-isocyanato-3,4-dihydro-2H-1-benzopyran

Database IDs

• MDL Number: MFCD18269726
• PubChem SID: 164334648
• PubChem CID: 53626621

CALCULATED PROPERTIES

• Molar Refractivity: 46.9806 cm^3
• Polarizability: 18.136602 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4723842
• LogD (pH = 7.4): 1.4723842
• Log P: 1.4723842

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.178

Product Information

• Purity: 95%