4-(chloromethyl)-7,8-dihydroxy-2H-chromen-2-one

• ChemBase ID: 118656
• Molecular Formular: C10H7ClO4
• Molecular Mass: 226.61318
• Monoisotopic Mass: 226.00328638
• SMILES: c12c(c(cc(=O)o2)CCl)ccc(c1O)O
• Canonical SMILES: ClCc1cc(=O)oc2c1ccc(c2O)O
• InChI: InChI=1S/C10H7ClO4/c11-4-5-3-8(13)15-10-6(5)1-2-7(12)9(10)14/h1-3,12,14H,4H2
• InChIKey: DISLGKNXGGQKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-7,8-dihydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)-7,8-dihydroxychromen-2-one
• Synonyms: 4-(Chloromethyl)-7,8-dihydroxy-2H-chromen-2-one

Database IDs

• MDL Number: MFCD04144544
• PubChem SID: 162098673
• PubChem CID: 5417177

CALCULATED PROPERTIES

• Acid pKa: 7.9522214
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1979246
• LogD (pH = 7.4): 2.0929477
• Log P: 2.1994443
• Molar Refractivity: 54.6181 cm^3
• Polarizability: 20.684137 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.027

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds