2-methylbenzoyl chloride

• ChemBase ID: 89738
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: O=C(c1c(cccc1)C)Cl
• Canonical SMILES: ClC(=O)c1ccccc1C
• InChI: InChI=1S/C8H7ClO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
• InChIKey: GPZXFICWCMCQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzoyl chloride
• IUPAC Traditional name: benzoyl chloride, 2-methyl-
• Synonyms: 2-methylbenzoyl chloride; o-TOLUYL CHLORIDE; o-Toluoyl chloride; 2-(Chlorocarbonyl)toluene; 2-Methylbenzoyl chloride 98%; 2-Methylbenzoyl chloride; o-Toluoyl chloride; 4-Methylbenzoyl chloride; p-Toluoyl chloride; 邻甲苯酰氯; 2-甲基苯甲酰氯; 邻甲基苯甲酰氯; 对甲苯酰氯

Database IDs

• CAS Number: 874-60-2; 933-88-0
• EC Number: 213-273-8; 212-864-8
• MDL Number: MFCD00000696; MFCD00000668
• Beilstein Number: 507933; 471492
• PubChem SID: 24847475; 162076594
• PubChem CID: 70276

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: 15.839141 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -2°C
• Boiling Point: 212-214°C; 225-227°C; 88-90 °C/12 mmHg(lit.); 88-90°C/12mm
• Flash Point: 170.6 °F; 76°C; 76°C(168°F); 77 °C; 82°C(179°F)
• Density: 1.169; 1.185 g/mL at 25 °C(lit.); 1.187
• Refractive Index: 1.5530; 1.5549; n20/D 1.5549(lit.)

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• RTECS: XV1660000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• 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: 98+%; 99%
• Linear Formula: CH3C6H4COCl

DETAILS

MP Biomedicals - 05221263

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 122017

Packaging
5, 100, 500 g in glass bottle