2-(butan-2-yl)-4,6-dinitrophenyl acetate

• ChemBase ID: 157066
• Molecular Formular: C12H14N2O6
• Molecular Mass: 282.24936
• Monoisotopic Mass: 282.08518618
• SMILES: CCC(C)c1cc(cc(c1OC(=O)C)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCC(c1cc(cc(c1OC(=O)C)[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3
• InChIKey: RDJTWDKSYLLHRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yl)-4,6-dinitrophenyl acetate
• IUPAC Traditional name: dinoseb acetate
• Synonyms: 2-sec-Butyl-4,6-dinitrophenyl acetate; Dinoseb acetate; 2-仲丁基-4,6-二硝基苯基乙酸酯; 地乐酯

Database IDs

• CAS Number: 2813-95-8
• EC Number: 220-560-1
• MDL Number: MFCD00055424
• Beilstein Number: 2337708
• PubChem SID: 162251203; 24862875
• PubChem CID: 17776

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.150053
• LogD (pH = 7.4): 3.150053
• Log P: 3.150053
• Molar Refractivity: 70.6316 cm^3
• Polarizability: 25.945992 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: AF7140000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 61-24/25-36-44-50/53-62
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H319-H360Df-H410
• GHS Precautionary statements: P201-P273-P280-P301 + P310-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Supplemental Hazard Statements: Risk of explosion if heated under confinement.
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H14N2O6

DETAILS

Sigma Aldrich - 31281

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