1-chloro-4-methylbenzene

• ChemBase ID: 87931
• Molecular Formular: C7H7Cl
• Molecular Mass: 126.58348
• Monoisotopic Mass: 126.0236279
• SMILES: Clc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cl
• InChI: InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
• InChIKey: NPDACUSDTOMAMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-methylbenzene
• IUPAC Traditional name: P-chlorotoluene
• Synonyms: 4-Chlorotoluene; 4-Chlorotoluene; 4-氯甲苯

Database IDs

• CAS Number: 106-43-4
• EC Number: 203-397-0
• MDL Number: MFCD00000631
• Beilstein Number: 1903635
• Merck Index: 142171
• PubChem SID: 24847050; 24856077; 24871434; 162074971; 24862374
• PubChem CID: 7810

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: 13.949411 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 07-Sep°C; 6-8 °C(lit.); 7-9°C
• Boiling Point: 161-163°C; 161-163°C; 162 °C(lit.)
• Flash Point: 127.4 °F; 49°C; 51°C(124°F); 53 °C
• Density: 1.069; 1.07 g/mL at 25 °C(lit.)
• Refractive Index: 1.5200; n20/D 1.52(lit.); n20/D 1.521
• Vapor Pressure: 10 mmHg ( 45 °C)
• Vapor Density: 4.38 (vs air)

Safety Information

• Storage Warning: Harmful
• RTECS: XS9010000
• 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: 24/25-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H332-H303-H401-H411; 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: ≥99.0% (GC); 98%
• Grade: analytical standard; PESTANAL®, analytical standard; purum
• Packaging: ampule of 1000 mg
• Impurities: ≤2% 2-chlorotoluene
• Linear Formula: CH3C6H4Cl

DETAILS

Sigma Aldrich - 111929

Packaging
100, 500 g in glass bottle

Sigma Aldrich - 36697

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