3,4-dihydro-2H-1-benzopyran-6-carbonyl chloride

• ChemBase ID: 101187
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: C(=O)(c1cc2c(OCCC2)cc1)Cl
• Canonical SMILES: ClC(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C10H9ClO2/c11-10(12)8-3-4-9-7(6-8)2-1-5-13-9/h3-4,6H,1-2,5H2
• InChIKey: DKSNWGZAMLPCLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-6-carbonyl chloride
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-6-carbonyl chloride
• Synonyms: chroman-6-carbonyl chloride

Database IDs

• CAS Number: 55746-03-7
• MDL Number: MFCD12198108
• PubChem SID: 162087897
• PubChem CID: 10442680

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: 19.491623 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%