3,4-dihydro-2H-1-benzopyran-8-carbonyl chloride

• ChemBase ID: 101541
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: c1(c2OCCCc2ccc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cccc2c1OCCC2
• InChI: InChI=1S/C10H9ClO2/c11-10(12)8-5-1-3-7-4-2-6-13-9(7)8/h1,3,5H,2,4,6H2
• InChIKey: TTYLUAYKWAEQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-8-carbonyl chloride
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-8-carbonyl chloride
• Synonyms: chroman-8-carbonyl chloride

Database IDs

• CAS Number: 1034566-09-0
• MDL Number: MFCD12198123
• PubChem SID: 162088599
• PubChem CID: 15480465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4909444
• LogD (pH = 7.4): 2.4909444
• Log P: 2.4909444
• Molar Refractivity: 51.5465 cm^3
• Polarizability: 19.49493 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%