2-nitrobenzoyl chloride

• ChemBase ID: 110806
• Molecular Formular: C7H4ClNO3
• Molecular Mass: 185.56456
• Monoisotopic Mass: 184.98797067
• SMILES: [O-][N+](=O)c1ccccc1C(=O)Cl
• Canonical SMILES: [O-][N+](=O)c1ccccc1C(=O)Cl
• InChI: InChI=1S/C7H4ClNO3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H
• InChIKey: BWWHTIHDQBHTHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrobenzoyl chloride
• IUPAC Traditional name: 2-nitrobenzoyl chloride
• Synonyms: 2-Nitrobenzoyl chloride; o-NITROBENZOYL CHLORIDE (BENZENE-TOLUENE SOLN); 2-硝基苯甲酰氯

Database IDs

• CAS Number: 610-14-0
• EC Number: 210-206-4
• MDL Number: MFCD00007131
• Beilstein Number: 777991
• PubChem SID: 24859338; 162096960; 24886505
• PubChem CID: 11875

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: 44.4974 cm^3
• Polarizability: 16.0841 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 17-20 °C(lit.)
• Boiling Point: 148-149 °C/9 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.404 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.569; n20/D 1.569(lit.)

Safety Information

• RTECS: DM6650000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 5-34
• 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: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥97.0% (T); 97%
• Grade: purum
• Linear Formula: O2NC6H4COCl

DETAILS

MP Biomedicals - 05216415

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 322717

Packaging
5, 25 g in glass bottle