2-tert-butyl-4,6-dinitrophenol

• ChemBase ID: 127112
• Molecular Formular: C10H12N2O5
• Molecular Mass: 240.21268
• Monoisotopic Mass: 240.07462149
• SMILES: [O-][N+](=O)c1cc(cc(c1O)C(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)C(C)(C)C)O
• InChI: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3
• InChIKey: IIPZYDQGBIWLBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4,6-dinitrophenol
• IUPAC Traditional name: dinoterb
• Synonyms: Dinoterb; 2-tert-Butyl-4,6-dinitrophenol; Dinoterb; 2-叔丁基-4,6-二硝基酚; 特乐酚

Database IDs

• CAS Number: 1420-07-1
• EC Number: 215-813-8
• MDL Number: MFCD00031117
• Beilstein Number: 1887173
• PubChem SID: 162221435; 24862835
• PubChem CID: 14994
• Chemspider ID: 14274
• Wikipedia Title: Dinoterb

CALCULATED PROPERTIES

• Acid pKa: 4.7318344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2857163
• LogD (pH = 7.4): 1.2183422
• Log P: 3.094705
• Molar Refractivity: 61.3542 cm^3
• Polarizability: 22.093798 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: SK0160000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 61-24-28-44-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H311-H360-H410
• GHS Precautionary statements: P201-P264-P273-P280-P301 + P310-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 2
• Supplemental Hazard Statements: Risk of explosion if heated under confinement.

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H12N2O5

DETAILS

Sigma Aldrich - 31241

Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH