3-nitrobenzoyl chloride

• ChemBase ID: 89829
• Molecular Formular: C7H4ClNO3
• Molecular Mass: 185.56456
• Monoisotopic Mass: 184.98797067
• SMILES: O=C(c1cc(ccc1)[N+](=O)[O-])Cl
• Canonical SMILES: ClC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClNO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H
• InChIKey: NXTNASSYJUXJDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobenzoyl chloride
• IUPAC Traditional name: benzoyl chloride, 3-nitro-
• Synonyms: 3-Nitrobenzoyl chloride 98%; 3-Nitrobenzoyl chloride; 3-硝基苯甲酰氯

Database IDs

• CAS Number: 121-90-4
• EC Number: 204-505-9
• MDL Number: MFCD00007247
• Beilstein Number: 777186
• PubChem SID: 24847792; 162076684
• PubChem CID: 8495

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: 16.079695 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-34 °C; 31-34 °C(lit.); 31-34°C; 31-35°C
• Boiling Point: 275-278 °C(lit.); 275-278°C; 276-278°C dec.
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.42

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• RTECS: DM6646000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2923; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 5-21-34; 5-21-34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H314; H314-H318-H312
• 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 2923 8/PG 3
• Supplemental Hazard Statements: Risk of explosion if heated under confinement.

Product Information

• Purity: ≥99.0% (T); 98%
• Grade: purum
• Linear Formula: O2NC6H4COCl

DETAILS

Sigma Aldrich - 127663

Packaging
25, 100 g in glass bottle