1-chloro-2-methylbenzene

• ChemBase ID: 89755
• Molecular Formular: C7H7Cl
• Molecular Mass: 126.58348
• Monoisotopic Mass: 126.0236279
• SMILES: Clc1c(cccc1)C
• Canonical SMILES: Cc1ccccc1Cl
• InChI: InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
• InChIKey: IBSQPLPBRSHTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methylbenzene
• IUPAC Traditional name: 2-chlorotoluene
• Synonyms: 2-Chlorotoluene; 1-Chloro-2-methylbenzene; 1-Chloro-2-methylbenzene; 2-Chlorotoluene 99%; 2-氯甲苯

Database IDs

• CAS Number: 95-49-8
• EC Number: 202-424-3
• MDL Number: MFCD00000562
• Beilstein Number: 1904175
• Merck Index: 142171
• PubChem SID: 24856063; 162076611; 24847049; 24871432; 24862731
• PubChem CID: 7238

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0907118
• LogD (pH = 7.4): 3.0907118
• Log P: 3.0907118
• Molar Refractivity: 35.904 cm^3
• Polarizability: 13.952233 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -36 °C(lit.); -36°C; -36°C
• Boiling Point: 157-159 °C(lit.); 157-159°C; 157-159°C
• Flash Point: 107.6 °F; 42 °C; 47°C; 47°C(116°F)
• Density: 1.082; 1.083 g/mL at 25 °C(lit.)
• Refractive Index: 1.525; 1.5250; n20/D 1.525; n20/D 1.525(lit.)
• Vapor Pressure: 10 mmHg ( 43 °C)
• Vapor Density: 4.38 (vs air)

Safety Information

• Storage Warning: Flammable/Harmful
• RTECS: XS9000000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2238; UN2238
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20-51/53; 20-51/53
• Safety Statements: 24/25-33-61; 24/25-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H332-H411-H401; H332-H411
• GHS Precautionary statements: P210-P241-P261-P303+P361+P353-P403+P235-P501A; P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2238 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%; 99%
• Grade: analytical standard; PESTANAL®, analytical standard; purum
• Packaging: ampule of 1000 mg
• Linear Formula: CH3C6H4Cl

DETAILS

Sigma Aldrich - 111910

Packaging
1, 4 kg in glass bottle
100 g in glass bottle

Sigma Aldrich - 36695

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

• For permanganate oxidation to give o-chlorobenzoic acid, see: Org. Synth. Coll., 2, 135 (1943).