2-chloro-1,4-dimethylbenzene

• ChemBase ID: 89316
• Molecular Formular: C8H9Cl
• Molecular Mass: 140.61006
• Monoisotopic Mass: 140.03927797
• SMILES: Clc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C8H9Cl/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3
• InChIKey: KZNRNQGTVRTDPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,4-dimethylbenzene
• IUPAC Traditional name: 2-chloro-1,4-dimethylbenzene
• Synonyms: 2-Chloro-1,4-dimethylbenzene; 2-Chloro-p-xylene; 2,5-Dimethylchlorobenzene; 2-Chloro-1,4-dimethylbenzene; 2-CHLORO-p-XYLENE; 2-氯对二甲苯; 2-氯-1,4-二甲苯

Database IDs

• CAS Number: 95-72-7
• EC Number: 202-444-2
• MDL Number: MFCD00000564
• Beilstein Number: 2040349
• PubChem SID: 24856134; 162076197
• PubChem CID: 32883

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6041334
• LogD (pH = 7.4): 3.6041334
• Log P: 3.6041334
• Molar Refractivity: 40.9452 cm^3
• Polarizability: 15.717499 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 1-2°C; 2 °C(lit.); 2-3 °C
• Boiling Point: 186 °C(lit.); 186°C
• Flash Point: 152.6 °F; 67 °C; 67°C
• Density: 1.049 g/mL at 25 °C(lit.); 1.0589
• Refractive Index: n20/D 1.524; n20/D 1.524(lit.)

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0%; 99%
• Linear Formula: (CH3)2C6H3Cl

DETAILS

MP Biomedicals - 05204842

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C73605

Packaging
5 mL in glass bottle

Sigma Aldrich - 26630

Packaging
250 mL in glass bottle