1-chloro-4-ethylbenzene

• ChemBase ID: 8022
• Molecular Formular: C8H9Cl
• Molecular Mass: 140.61006
• Monoisotopic Mass: 140.03927797
• SMILES: c1c(ccc(c1)CC)Cl
• Canonical SMILES: CCc1ccc(cc1)Cl
• InChI: InChI=1S/C8H9Cl/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3
• InChIKey: GPOFSFLJOIAMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-ethylbenzene
• IUPAC Traditional name: benzene, 1-chloro-4-ethyl-
• Synonyms: p-Ethylchlorobenzene; 4-Chloro(ethylbenzene); 1-Chloro-4-ethylbenzene; 1-氯-4-乙基苯; 1-氯-4-乙苯

Database IDs

• CAS Number: 622-98-0
• EC Number: 210-763-3
• MDL Number: MFCD00040855
• Beilstein Number: 1099335
• PubChem SID: 160971329
• PubChem CID: 69330

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5352805
• LogD (pH = 7.4): 3.5352805
• Log P: 3.5352805
• Molar Refractivity: 40.505 cm^3
• Polarizability: 15.792781 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 184-185°C; 184-185°C
• Flash Point: 140 °F; 60 °C; 62°C(144°F)
• Density: 1.030; 1.045 g/mL at 25 °C
• Refractive Index: 1.5175; n20/D 1.518

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 61
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H319; H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H9Cl

DETAILS

Sigma Aldrich - 683744

Packaging
5, 25 g in glass bottle