3-methylbenzoyl chloride

• ChemBase ID: 140007
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: Cc1cccc(c1)C(=O)Cl
• Canonical SMILES: Cc1cccc(c1)C(=O)Cl
• InChI: InChI=1S/C8H7ClO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
• InChIKey: YHOYYHYBFSYOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzoyl chloride
• IUPAC Traditional name: benzoyl chloride, 3-methyl-
• Synonyms: m-Toluoyl chloride; 3-Methylbenzoyl chloride; 间甲基苯甲酰氯; 间甲苯甲酰氯

Database IDs

• CAS Number: 1711-06-4
• EC Number: 216-976-8
• MDL Number: MFCD00000681
• Beilstein Number: 878419
• PubChem SID: 162234252; 24847479
• PubChem CID: 74375

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: 15.838166 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -23°C
• Boiling Point: 220°C; 86 °C/5 mmHg(lit.)
• Flash Point: 170.6 °F; 76°C(168°F); 77 °C
• Density: 1.173; 1.173 g/mL at 25 °C(lit.)
• Refractive Index: 1.5485; n20/D 1.5485(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: DM6644000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-36/37
• Safety Statements: 23-26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H227; H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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: CH3C6H4COCl

DETAILS

Sigma Aldrich - 122254

Packaging
5, 100, 500 g in glass bottle