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

• ChemBase ID: 101188
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C(=Nc1cc2c(OCCC2)cc1)=O
• Canonical SMILES: O=C=Nc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C10H9NO2/c12-7-11-9-3-4-10-8(6-9)2-1-5-13-10/h3-4,6H,1-2,5H2
• InChIKey: YNAWMZLOWDUDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-isocyanato-3,4-dihydro-2H-1-benzopyran
• IUPAC Traditional name: 6-isocyanato-3,4-dihydro-2H-1-benzopyran
• Synonyms: 6-isocyanatochroman

Database IDs

• CAS Number: 1002727-87-8
• MDL Number: MFCD12198109
• PubChem SID: 162087158
• PubChem CID: 43811033

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2095873
• LogD (pH = 7.4): 2.2095873
• Log P: 2.2095873
• Molar Refractivity: 49.5038 cm^3
• Polarizability: 18.038563 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%