7-methoxy-2H-chromen-2-one

• ChemBase ID: 52480
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: o1c(=O)ccc2ccc(cc12)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
• InChIKey: LIIALPBMIOVAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: methylumbelliferone
• Synonyms: 7-Methoxycoumarin; 7-Methoxycoumarin; 7-O-methylumbelliferone; 7-methoxycoumarin; Ayapanin; Herniarine; Herniarin; AYAPANIN; Herniarin; Methyl umbelliferyl ether; 赫尼亚林; 7-甲氧基香豆素

Database IDs

• CAS Number: 531-59-9
• EC Number: 208-513-3
• MDL Number: MFCD00006876
• Beilstein Number: 141728
• PubChem SID: 24883665; 162057243; 24852954; 24901917
• PubChem CID: 10748
• CHEMBL: 49732
• Chemspider ID: 10295
• Wikipedia Title: Herniarin

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6256883
• LogD (pH = 7.4): 1.6256883
• Log P: 1.6256883
• Molar Refractivity: 48.0118 cm^3
• Polarizability: 18.220589 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: acetonitrile: soluble; alcohols: soluble; chloroform: soluble; DMF: soluble
• Melting Point: 115-121 °C; 117-120°C; 117-121 °C(lit.); 118-120°C
• Fluorescence: λex 350 nm; λem 385 nm (Reaction product); λex 350 nm; λem 385 nm in chloroform

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: DJ3100380
• German water hazard class: 2
• TSCA Listed: false; 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~98%; ≥98%; ≥98.0% (TLC); 98+%
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C10H8O3

DETAILS

MP Biomedicals - 02151625

Crystalline
Purity: ~98%

MP Biomedicals - 05207746

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 64951

Packaging
100 mg in poly bottle
500 mg in glass bottle

Sigma Aldrich - W515809

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - 220337

Packaging
5 g in glass bottle