4-hydroxy-6,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 145634
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: Cc1cc2c(cc(=O)oc2cc1C)O
• Canonical SMILES: O=c1cc(O)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C11H10O3/c1-6-3-8-9(12)5-11(13)14-10(8)4-7(6)2/h3-5,12H,1-2H3
• InChIKey: AYHZQBMBPNZPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-hydroxy-6,7-dimethylchromen-2-one
• Synonyms: 4-Hydroxy-6,7-dimethylcoumarin; 4-羟基-6,7-二甲基香豆素

Database IDs

• CAS Number: 55004-77-8
• MDL Number: MFCD01457307
• PubChem SID: 24866140; 162239839
• PubChem CID: 54682088

CALCULATED PROPERTIES

• Acid pKa: 6.7111907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.030779
• LogD (pH = 7.4): 1.2900848
• Log P: 2.0566554
• Molar Refractivity: 53.5233 cm^3
• Polarizability: 19.843466 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-251 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H12O4

DETAILS

Sigma Aldrich - 417327

Packaging
5 g in glass bottle