2-oxo-2H-chromene-3-carboxylic acid

• ChemBase ID: 24931
• Molecular Formular: C10H6O4
• Molecular Mass: 190.15224
• Monoisotopic Mass: 190.02660867
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)
• InChIKey: ACMLKANOGIVEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 2-oxochromene-3-carboxylic acid
• Synonyms: 2-Oxo-2H-1-benzopyran-3-carboxylic acid; Coumarin-3-carboxylic acid; 2-Oxo-2H-chromene-3-carboxylic acid; 3-Carboxycoumarin; Coumarin-3-carboxylic acid 97%; 2-Oxo-2H-chromene-3-carboxylic acid; COUMARIN-3-CARBOXYLIC ACID; 2-氧代-2H-1-苯并吡喃-3-羧酸; 香豆素-3-羧酸

Database IDs

• CAS Number: 531-81-7
• EC Number: 208-518-0
• MDL Number: MFCD00006852
• Beilstein Number: 154276
• Merck Index: 142563
• PubChem SID: 24856984; 24893073; 160988238
• PubChem CID: 10752

CALCULATED PROPERTIES

• Acid pKa: 3.1408975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9620064
• LogD (pH = 7.4): -2.0846703
• Log P: 1.3706027
• Molar Refractivity: 47.6229 cm^3
• Polarizability: 18.105755 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-192 °C; 189-192 °C(lit.); 189-192°C; 190-193°C
• Fluorescence: λex 366 nm; λem 419 nm in ethanol

Safety Information

• Storage Warning: IRRITANT; Toxic
• RTECS: DJ2490000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25; R:25
• Safety Statements: 36/37/39-45; 36-45; S:28-29-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Gene Information: human ... PTPN1(5770)

Product Information

• Purity: ≥97.0% (HPLC); 98%; 99%
• Grade: for fluorescence; purum
• Empirical Formula (Hill Notation): C10H6O4

DETAILS

MP Biomedicals - 05206910

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C85603

Packaging
25 g in glass bottle