2H-chromen-2-one

• ChemBase ID: 4225
• Molecular Formular: C9H6O2
• Molecular Mass: 146.14274
• Monoisotopic Mass: 146.03677943
• SMILES: O=c1oc2ccccc2cc1
• Canonical SMILES: O=c1ccc2c(o1)cccc2
• InChI: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
• InChIKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-chromen-2-one
• IUPAC Traditional name: 2H-1-benzopyran-2-one; coumarin
• Synonyms: Coumarin, Chinese; Coumarin; 1,2-Benzopyrone; Cumarin; 1-Benzopyran-2-one; COUMARIN; 2H-1-BENZOPYRAN-2-ONE; 2H-Chromen-2-one; Coumarin; Coumarin, Japan; 2H-chromen-2-one; 2H-1-Benzopyran-2-one; 5,6-Benzo-2-pyrone; Benzo-α-pyrone; Coumarinic Anhydride; NSC 8774; Rattex; cis-o-Coumarinic Acid Lactone; o-Hydroxycinnamic Acid Lactone; 香豆素，中国; 1,2-苯并吡喃酮; 1-苯并吡喃-2-酮; 2H-苯并吡喃-2-酮; 香豆素; 香豆素; 香豆素，日本

Database IDs

• CAS Number: 91-64-5
• EC Number: 202-086-7
• MDL Number: MFCD00006850
• Beilstein Number: 383644
• Merck Index: 142562
• PubChem SID: 24902108; 46509134; 24892679; 160967657; 24856976
• PubChem CID: 323
• CHEBI ID: 28794
• CHEMBL: 6466
• Chemspider ID: 13848793
• DrugBank ID: DB04665
• KEGG ID: D07751
• Unique Ingredient Identifier: A4VZ22K1WT
• Wikipedia Title: Coumarin

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7833596
• LogD (pH = 7.4): 1.7833596
• Log P: 1.7833596
• Molar Refractivity: 41.5486 cm^3
• Polarizability: 15.6950655 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.72
• LOG S: -2.16
• Solubility (Water): 1.00e+00 g/l

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 65-67°C; 68-70 °C; 68-71°C; 68-73 °C(lit.); 69-73°C; 71°C
• Boiling Point: 291-298°C; 297-299°C; 298 °C(lit.); 301°C
• Flash Point: > 200°C; 162°C(323°F)
• Density: 0.935; 0.935 g/cm^3 (20 °C); 0.935 g/ml
• Vapor Pressure: 0.01 mmHg ( 47 °C); 1 mm Hg at 106.0 °C
• Absorption Wavelength: λmax 273 nm

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• RTECS: GN4200000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 1; 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22; 22-40; R:22
• Safety Statements: 36; 36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H351
• GHS Precautionary statements: P281-P301+P310-P321-P308+P313-P405-P501A; P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Target: Others
• Gene Information: rat ... Maoa(29253), Maob(25750)

Product Information

• Purity: ≥97.0% (UV); ≥98%; ≥99% (HPLC); 95+%; 98%
• Grade: primary reference standard; purum
• Salt Data: Free Base
• Biological Source: from synthetic
• Origin: China origin; Japan origin
• Empirical Formula (Hill Notation): C9H6O2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02101420

Crystalline

MP Biomedicals - 05206909

MP Biomedicals Rare Chemical collection

DrugBank - DB04665

Drug information: experimental

Sigma Aldrich - C4261

包装
50, 100, 500 g in glass bottle

Sigma Aldrich - W526509

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in fiber drum

Sigma Aldrich - W525901

Features and Benefits
Freshly mown hay.

Sigma Aldrich - 01260595

Application
Reference standard in the analysis of herbal medicinal products
General description
Produced and qualified by HWI AnalytikExact content by quantitative NMR can be found on the certificate

Toronto Research Chemicals - C755380

Pharmaceutic aid (flavor). Found in tonka beans, levender oil, woodruff, sweet clover.

REFERENCES

• Hazleton, L., et al.: J. Pharmacol. Exp. Ther., 118, 348 (1956)
• Lake, B., et al.: Food Chem. Toxicol., 37, 423 (1956)
• Frerot, E., et al.: Flavour Fragrance J., 17, 218 (1956)
• Yang, Z., et al.: Food Chem., 114, 289 (1956)