4-methyl-3-nitrobenzoyl chloride

• ChemBase ID: 151216
• Molecular Formular: C8H6ClNO3
• Molecular Mass: 199.59114
• Monoisotopic Mass: 199.00362074
• SMILES: Cc1ccc(cc1[N+](=O)[O-])C(=O)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C)C(=O)Cl
• InChI: InChI=1S/C8H6ClNO3/c1-5-2-3-6(8(9)11)4-7(5)10(12)13/h2-4H,1H3
• InChIKey: DXMHBBURYDVYAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitrobenzoyl chloride
• IUPAC Traditional name: 4-methyl-3-nitrobenzoyl chloride
• Synonyms: 3-Nitro-p-toluoyl chloride; 4-Methyl-3-nitrobenzoyl chloride; 3-硝基-4-甲基苯甲酰氯; 4-甲基-3-硝基苯甲酰氯

Database IDs

• CAS Number: 10397-30-5
• EC Number: 233-858-1
• MDL Number: MFCD00035747
• PubChem SID: 162245373; 24866825
• PubChem CID: 66323

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.617564
• LogD (pH = 7.4): 2.617564
• Log P: 2.617564
• Molar Refractivity: 49.5386 cm^3
• Polarizability: 17.824503 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-21 °C(lit.)
• Boiling Point: 185 °C/36 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.37 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.581(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• 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: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 99%
• Linear Formula: CH3C6H3(NO2)COCl

DETAILS

Sigma Aldrich - 428949

Packaging
10, 50 mL in glass bottle