4-(chloromethyl)-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 35152
• Molecular Formular: C10H7ClO3
• Molecular Mass: 210.61378
• Monoisotopic Mass: 210.00837176
• SMILES: c12oc(=O)cc(c1ccc(c2)O)CCl
• Canonical SMILES: ClCc1cc(=O)oc2c1ccc(c2)O
• InChI: InChI=1S/C10H7ClO3/c11-5-6-3-10(13)14-9-4-7(12)1-2-8(6)9/h1-4,12H,5H2
• InChIKey: TXSLBPGPBNGHRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)-7-hydroxychromen-2-one
• Synonyms: 4-(Chloromethyl)-7-hydroxy-2H-chromen-2-one; 4-(Chloromethyl)-7-hydroxycoumarin 97%; 4-(Chloromethyl)-7-hydroxy-2H-chromen-2-one; 4-Chloromethyl-7-hydroxy-chromen-2-one

Database IDs

• CAS Number: 25392-41-0
• MDL Number: MFCD00467168
• PubChem SID: 160998459
• PubChem CID: 5398846

CALCULATED PROPERTIES

• Acid pKa: 7.741751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8505435
• LogD (pH = 7.4): 1.6913253
• Log P: 1.8530096
• Molar Refractivity: 52.6372 cm^3
• Polarizability: 20.017693 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C; 179-184°C; 180 - 183 °C
• Hydrophobicity(logP): 2.185

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%
• Classification: Derivatives & analogs of Natural Compounds