2-(butan-2-yl)-4,6-dinitrophenol

• ChemBase ID: 127109
• Molecular Formular: C10H12N2O5
• Molecular Mass: 240.21268
• Monoisotopic Mass: 240.07462149
• SMILES: [O-][N+](=O)c1cc(cc(c1O)C(CC)C)[N+](=O)[O-]
• Canonical SMILES: CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3
• InChIKey: OWZPCEFYPSAJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yl)-4,6-dinitrophenol
• IUPAC Traditional name: caldon
• Synonyms: Dinoseb; 2-sec-Butyl-4,6-dinitrophenol; Dinoseb; Dinoseb solution; 2-仲丁基-4,6-二硝基酚; 地乐酚; 地乐酚 溶液

Database IDs

• CAS Number: 88-85-7
• EC Number: 201-861-7; 200-838-9
• MDL Number: MFCD00024246
• PubChem SID: 24868930; 24899242; 24867913; 162221432; 24871917
• PubChem CID: 6950
• Chemspider ID: 6684
• KEGG ID: C14302
• Unique Ingredient Identifier: YD44ZEM22M
• Wikipedia Title: Dinoseb

CALCULATED PROPERTIES

• Acid pKa: 4.5747933
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3040576
• LogD (pH = 7.4): 1.3387197
• Log P: 3.2392266
• Molar Refractivity: 61.4801 cm^3
• Polarizability: 22.09437 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 153 °C; 307.4 °F

Safety Information

• RTECS: SJ9800000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1593; 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; 3
• Risk Statements: 40; 61-24/25-36-44-50/53-62
• Safety Statements: 23-24/25-36/37; 53-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H301 + H311-H319-H360Df-H410; H351
• GHS Precautionary statements: P201-P273-P280-P301 + P310-P305 + P351 + P338-P308 + P313; P281
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1593 6.1/PG 3; UN 2811 6.1/PG 2
• Supplemental Hazard Statements: Risk of explosion if heated under confinement.
• Storage Temperature: 2-8°C

Product Information

• Concentration: 200 μg/mL in methylene chloride
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1 mL; ampule of 100 mg
• Empirical Formula (Hill Notation): C10H12N2O5

DETAILS

Sigma Aldrich - 45453

Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.
Legal Information
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