2-chloro-4-nitrobenzoyl chloride

• ChemBase ID: 52076
• Molecular Formular: C7H3Cl2NO3
• Molecular Mass: 220.00962
• Monoisotopic Mass: 218.94899832
• SMILES: C(=O)(c1c(cc(cc1)[N+](=O)[O-])Cl)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H3Cl2NO3/c8-6-3-4(10(12)13)1-2-5(6)7(9)11/h1-3H
• InChIKey: KTHNITVDTYAHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-nitrobenzoyl chloride
• IUPAC Traditional name: 2-chloro-4-nitrobenzoyl chloride
• Synonyms: 2-Chloro-4-nitrobenzoyl chloride; 2-Chloro-4-nitrobenzoyl chloride; 2-氯-4-硝基苯甲酰氯

Database IDs

• CAS Number: 7073-36-1
• EC Number: 230-367-4
• MDL Number: MFCD00051515
• Beilstein Number: 519794
• PubChem SID: 162056839
• PubChem CID: 81522

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: 48.298 cm^3
• Polarizability: 18.076584 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26°C
• Boiling Point: 165°C/20mm; 165°C/20mm
• Refractive Index: 1.5950

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3094
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%