4-chloro-3-nitrobenzoyl chloride

• ChemBase ID: 91167
• Molecular Formular: C7H3Cl2NO3
• Molecular Mass: 220.00962
• Monoisotopic Mass: 218.94899832
• SMILES: O=C(c1cc(c(cc1)Cl)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)C(=O)Cl
• InChI: InChI=1S/C7H3Cl2NO3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H
• InChIKey: IWLGXPWQZDOMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitrobenzoyl chloride
• IUPAC Traditional name: 4-chloro-3-nitrobenzoyl chloride
• Synonyms: 4-Chloro-3-nitro-benzoyl Chloride; 4-Chloro-3-nitrobenzoic Acid Chloride; 3-Nitro-4-chlorobenzoyl Chloride; 4-Chloro-3-nitrobenzoyl chloride; 4-Chloro-3-nitrobenzoyl chloride; 4-氯-3-硝基苯甲酰氯

Database IDs

• CAS Number: 38818-50-7
• EC Number: 254-133-6
• MDL Number: MFCD00035743
• PubChem SID: 162077871; 24865495
• PubChem CID: 123477

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7081873
• LogD (pH = 7.4): 2.7081873
• Log P: 2.7081873
• Molar Refractivity: 49.3022 cm^3
• Polarizability: 18.090519 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid
• Melting Point: 46-47°C; 47-54 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• 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: 98%
• Linear Formula: ClC6H3(NO2)COCl

DETAILS

Sigma Aldrich - 407925

Packaging
25 g in glass bottle