4-nitrobenzoyl chloride

• ChemBase ID: 78051
• Molecular Formular: C7H4ClNO3
• Molecular Mass: 185.56456
• Monoisotopic Mass: 184.98797067
• SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
• InChIKey: SKDHHIUENRGTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzoyl chloride
• IUPAC Traditional name: benzoyl chloride, 4-nitro-
• Synonyms: 4-Nitrobenzoyl chloride; p-NITROBENZOYL CHLORIDE; 4-(Chlorocarbonyl)nitrobenzene; 4-Nitrobenzoyl chloride; 4-硝基苯甲酰氯

Database IDs

• CAS Number: 122-04-3
• EC Number: 204-517-4
• MDL Number: MFCD00007345
• Beilstein Number: 473192
• Merck Index: 146590
• PubChem SID: 24886509; 24847076; 24886508; 162042885
• PubChem CID: 8502

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1041427
• LogD (pH = 7.4): 2.1041427
• Log P: 2.1041427
• Molar Refractivity: 43.4932 cm^3
• Polarizability: 16.08007 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-74 °C; 71-74 °C(lit.); 71-74°C; 71-74°C
• Boiling Point: 155°C/15mm; 202-205 °C/105 mmHg(lit.); 202-205°C/105mm
• Flash Point: 102 °C; 102°C; 102°C(215°F); 215.6 °F
• Density: 1.53

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• RTECS: DM6651000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310; 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: ≥98.0% (T); ≥99.0% (GC); 97%; 98%
• Grade: for HPLC derivatization; purum
• Ignition Residue: ≤0.05% (as SO4)
• Linear Formula: O2NC6H4COCl

DETAILS

MP Biomedicals - 05216395

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 112208

Packaging
50, 250, 500 g in glass bottle

Sigma Aldrich - 73120

Other Notes
Derivatization of hydroxy groups for HPLC1,2

REFERENCES

• Reagent for the preparation of crystalline esters.