7-hydroxy-4-methyl-8-nitro-2H-chromen-2-one

• ChemBase ID: 142194
• Molecular Formular: C10H7NO5
• Molecular Mass: 221.16628
• Monoisotopic Mass: 221.03242233
• SMILES: Cc1cc(=O)oc2c1ccc(c2[N+](=O)[O-])O
• Canonical SMILES: O=c1cc(C)c2c(o1)c([N+](=O)[O-])c(cc2)O
• InChI: InChI=1S/C10H7NO5/c1-5-4-8(13)16-10-6(5)2-3-7(12)9(10)11(14)15/h2-4,12H,1H3
• InChIKey: BGUBUSIGKOWDPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-methyl-8-nitro-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-methyl-8-nitrochromen-2-one
• Synonyms: 4-Methyl-8-nitroumbelliferone; 7-Hydroxy-4-methyl-8-nitrocoumarin; 7-羟基-4-甲基-8-硝基香豆素

Database IDs

• CAS Number: 19037-69-5
• EC Number: 000-000-0
• MDL Number: MFCD00051824
• Beilstein Number: 225171
• PubChem SID: 24882656; 162236424
• PubChem CID: 5376327

CALCULATED PROPERTIES

• Acid pKa: 5.1154547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1944771
• LogD (pH = 7.4): -0.1171362
• Log P: 1.7191731
• Molar Refractivity: 54.132 cm^3
• Polarizability: 20.13603 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254-259 °C(lit.); ca 255°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43; 36/37/38
• Safety Statements: 26-37; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C10H7NO5

DETAILS

Sigma Aldrich - 640646

Packaging
1 g in glass bottle