(4-nitrophenoxy)phosphonoyl dichloride

• ChemBase ID: 146491
• Molecular Formular: C6H4Cl2NO4P
• Molecular Mass: 255.980021
• Monoisotopic Mass: 254.9254996
• SMILES: c1cc(ccc1[N+](=O)[O-])OP(=O)(Cl)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)OP(=O)(Cl)Cl
• InChI: InChI=1S/C6H4Cl2NO4P/c7-14(8,12)13-6-3-1-5(2-4-6)9(10)11/h1-4H
• InChIKey: NCPBESHYZRJICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenoxy)phosphonoyl dichloride
• IUPAC Traditional name: 4-nitrophenoxyphosphonoyl dichloride
• Synonyms: 4-Nitrophenyl phosphorodichloridate; 4-Nitrophenyl dichlorophosphate; 4-Nitrophenyl phosphorodichloridate; 二氯代磷酸对硝基苯; 4-硝基苯二氯化磷

Database IDs

• CAS Number: 777-52-6
• EC Number: 212-289-2
• MDL Number: MFCD00007315
• Beilstein Number: 1468239
• PubChem SID: 24849528; 162240687
• PubChem CID: 69898

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.486592
• LogD (pH = 7.4): 2.486592
• Log P: 2.486592
• Molar Refractivity: 52.3757 cm^3
• Polarizability: 20.277954 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-45 °C(lit.)
• Boiling Point: 182-183 °C/13 mmHg(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95+%; 98%
• Linear Formula: O2NC6H4OP(O)Cl2

DETAILS

Sigma Aldrich - 155403

Application
A powerful phosphorylating agent for nucleosides.
Packaging
5, 25 g in glass bottle