2-chloro-4-nitrobenzene-1-diazonium naphthalene-2-sulfonate

• ChemBase ID: 109834
• Molecular Formular: C16H10ClN3O5S
• Molecular Mass: 391.7857
• Monoisotopic Mass: 391.00296912
• SMILES: [O-][N+](=O)c1ccc([N+]#N)c(Cl)c1.[O-]S(=O)(=O)c1ccc2ccccc2c1
• Canonical SMILES: [O-]S(=O)(=O)c1ccc2c(c1)cccc2.N#[N+]c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C10H8O3S.C6H3ClN3O2/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;7-5-3-4(10(11)12)1-2-6(5)9-8/h1-7H,(H,11,12,13);1-3H/q;+1/p-1
• InChIKey: LKBPUFYOZCBOIB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-nitrobenzene-1-diazonium naphthalene-2-sulfonate
• IUPAC Traditional name: 2-chloro-4-nitrobenzenediazonium 2-naphthalenesulfonate
• Synonyms: 2-CHLORO-4-NITROBENZENE DIAZONIUM NAPHTHALENE-2-SULFONATE; 2-Chloro-4-nitro-1-benzenediazonium 2-naphthalenesulfonate; N.N.C.D.-reagent; 2-氯-4-硝基-1-重氮苯2-萘磺酸盐; N.N.C.D.-试剂

Database IDs

• CAS Number: 6035-19-4
• EC Number: 227-912-3
• MDL Number: MFCD00042809
• Beilstein Number: 3871383
• PubChem SID: 24886649; 162095285
• PubChem CID: 80132

CALCULATED PROPERTIES

• Acid pKa: -1.8054581
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.23276441
• LogD (pH = 7.4): -0.23276944
• Log P: 2.1436293
• Molar Refractivity: 52.009 cm^3
• Polarizability: 22.30749 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-150 °C (dec.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%; ≥97.0% (N)
• Ignition Residue: ≤0.1%
• Quality: for spectrophotometric det. of 1,2-dihydroxy benzene derivatives
• Empirical Formula (Hill Notation): C16H10ClN3O5S

DETAILS

MP Biomedicals - 05212753

MP Biomedicals Rare Chemical collection