4-methanesulfonyl-2,6-dinitro-N,N-dipropylaniline

• ChemBase ID: 157999
• Molecular Formular: C13H19N3O6S
• Molecular Mass: 345.37146
• Monoisotopic Mass: 345.09945634
• SMILES: CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]
• Canonical SMILES: CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-])CCC
• InChI: InChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3
• InChIKey: UMKANAFDOQQUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2,6-dinitro-N,N-dipropylaniline
• IUPAC Traditional name: nitralin
• Synonyms: Nitralin; 磺乐灵

Database IDs

• CAS Number: 4726-14-1
• EC Number: 225-219-0
• MDL Number: MFCD00055351
• Beilstein Number: 2821337
• PubChem SID: 162252135
• PubChem CID: 20848

CALCULATED PROPERTIES

• Acid pKa: 18.14495
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.5602274
• LogD (pH = 7.4): 2.5602274
• Log P: 2.5602274
• Molar Refractivity: 87.6848 cm^3
• Polarizability: 32.40154 Å^3
• Polar Surface Area: 129.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CY0380000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H19N3O6S

DETAILS

Sigma Aldrich - 36178

Legal Information
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