1-chloro-3-methylbenzene

• ChemBase ID: 88905
• Molecular Formular: C7H7Cl
• Molecular Mass: 126.58348
• Monoisotopic Mass: 126.0236279
• SMILES: Clc1cccc(c1)C
• Canonical SMILES: Cc1cccc(c1)Cl
• InChI: InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
• InChIKey: OSOUNOBYRMOXQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-methylbenzene
• IUPAC Traditional name: M-chlorotoluene
• Synonyms: 3-Chlorotoluene; 3-Chlorotoluene; 1-Chloro-3-methylbenzene; m-CHLOROTOLUENE; 3-氯甲苯

Database IDs

• CAS Number: 108-41-8
• EC Number: 203-580-5
• MDL Number: MFCD00000595
• Beilstein Number: 1903632
• Merck Index: 142171
• PubChem SID: 24848358; 24862373; 162075802
• PubChem CID: 7931

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: 13.952687 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -48 °C(lit.); -48°C; -48°C
• Boiling Point: 160-162 °C(lit.); 160-162°C; 160-162°C
• Flash Point: 125.6 °F; 50°C(122°F); 52 °C
• Density: 1.072; 1.072 g/ml; 1.072 g/mL at 25 °C(lit.)
• Refractive Index: 1.5220; n20/D 1.522; n20/D 1.522(lit.)

Safety Information

• 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; R:20-51/53
• Safety Statements: 24/25-61; S:61-24/25
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H310-H332-H226-H411-H401; H332-H411
• GHS Precautionary statements: P210-P241-P303+P361+P353-P361-P405-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: ≥95.0% (GC); 95+%; 98%
• Grade: PESTANAL®, analytical standard; purum
• Linear Formula: CH3C6H4Cl

DETAILS

MP Biomedicals - 05214811

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 138509

Packaging
100 g in glass bottle

Sigma Aldrich - 36696

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