7-methyl-2H-chromen-2-one

• ChemBase ID: 87485
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: o1c2cc(ccc2ccc1=O)C
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C10H8O2/c1-7-2-3-8-4-5-10(11)12-9(8)6-7/h2-6H,1H3
• InChIKey: DLHXRDUXNVEIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-methylchromen-2-one
• Synonyms: 7-Methyl-2H-chromen-2-one; 7-Methylcoumarin; 7-Methylcoumarin; 7-甲基香豆素

Database IDs

• CAS Number: 2445-83-2
• EC Number: 219-499-3
• MDL Number: MFCD00006880
• PubChem SID: 24853170; 162074528
• PubChem CID: 17131

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.296781
• LogD (pH = 7.4): 2.296781
• Log P: 2.296781
• Molar Refractivity: 46.5898 cm^3
• Polarizability: 17.459393 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130 °C(lit.); 128-130°C
• Boiling Point: 171-172 °C/11 mmHg(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: GN7792100
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; ≥98%
• Empirical Formula (Hill Notation): C10H8O2

DETAILS

MP Biomedicals - 05211182

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151643

Crystalline
Purity: 98+%

Sigma Aldrich - 220329

Packaging
10 g in poly bottle