4-methylbenzoyl chloride

• ChemBase ID: 104719
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: Cc1ccc(cc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C8H7ClO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
• InChIKey: NQUVCRCCRXRJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzoyl chloride
• IUPAC Traditional name: benzoyl chloride, 4-methyl-
• Synonyms: p-Toluoyl chloride; 4-methylbenzoyl chloride; 4-Methylbenzoyl chloride; p-TOLUOYL CHLORIDE; 对甲基苯甲酰氯; 4-甲基苯甲酰氯

Database IDs

• CAS Number: 874-60-2
• EC Number: 212-864-8
• MDL Number: MFCD00000696
• Beilstein Number: 471492
• PubChem SID: 162092030; 24889280; 24846740
• PubChem CID: 13405

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6775796
• LogD (pH = 7.4): 2.6775796
• Log P: 2.6775796
• Molar Refractivity: 42.2139 cm^3
• Polarizability: 15.838141 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -4--2 °C(lit.)
• Boiling Point: 225-227 °C(lit.); 95-96 °C/10 mmHg(lit.)
• Flash Point: 179.6 °F; 82 °C
• Density: 1.169 g/mL at 25 °C(lit.); 1.17 g/ml
• Refractive Index: n20/D 1.553(lit.); n20/D 1.555
• Vapor Pressure: 0.55 mmHg ( 20 °C)
• Vapor Density: 5.33 (vs air)

Safety Information

• RTECS: XV1660000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• Explode Limits: 1.6 %, 117 °F
• 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: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3C6H4COCl

DETAILS

MP Biomedicals - 02156943

(4-Methylbenzoyl chloride)
1 ml = approx. 1.17 g

Sigma Aldrich - 106631

Packaging
5, 100, 500 g in glass bottle