2,6-dibromo-4-{[(2,4-dinitrophenoxy)imino]methyl}phenol

• ChemBase ID: 156222
• Molecular Formular: C13H7Br2N3O6
• Molecular Mass: 461.01918
• Monoisotopic Mass: 458.87015896
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O/N=C/c1cc(c(c(c1)Br)O)Br
• Canonical SMILES: Brc1cc(/C=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc(c1O)Br
• InChI: InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H
• InChIKey: XTFNPKDYCLFGPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-{[(2,4-dinitrophenoxy)imino]methyl}phenol
• IUPAC Traditional name: 2,6-dibromo-4-[(2,4-dinitrophenoxyimino)methyl]phenol
• Synonyms: 3,5-Dibromo-4-hydroxy-benzaldehyde 2,4-dinitrophenyloxime; Bromofenoxim; 3,5-二溴-4-羟基-苯甲醛 2,4-二硝基苯肟; 溴酚肟

Database IDs

• CAS Number: 13181-17-4
• EC Number: 236-129-6
• MDL Number: MFCD00055409
• PubChem SID: 162250360; 24868820
• PubChem CID: 5360414

CALCULATED PROPERTIES

• Acid pKa: 6.306348
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.7825775
• LogD (pH = 7.4): 3.7601097
• Log P: 4.8450556
• Molar Refractivity: 92.5995 cm^3
• Polarizability: 33.754818 Å^3
• Polar Surface Area: 133.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EG7000000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 25-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H7Br2N3O6

DETAILS

Sigma Aldrich - 45352

Legal Information
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