1,3-dichloro-2-ethenylbenzene

• ChemBase ID: 110700
• Molecular Formular: C8H6Cl2
• Molecular Mass: 173.03924
• Monoisotopic Mass: 171.98465555
• SMILES: Clc1cccc(Cl)c1C=C
• Canonical SMILES: C=Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C8H6Cl2/c1-2-6-7(9)4-3-5-8(6)10/h2-5H,1H2
• InChIKey: YJCVRMIJBXTMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-ethenylbenzene
• IUPAC Traditional name: 2,6-dichlorostyrene
• Synonyms: 2,6-Dichlorovinylbenzene; 2,6-Dichlorostyrene; 2,6-DICHLOROSTYRENE; 2,6-二氯乙烯基苯; 2,6-二氯苯乙烯

Database IDs

• CAS Number: 28469-92-3
• EC Number: 249-039-7
• MDL Number: MFCD00000579
• Beilstein Number: 1931527
• PubChem SID: 162089343; 24894135
• PubChem CID: 34254

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9180372
• LogD (pH = 7.4): 3.9180372
• Log P: 3.9180372
• Molar Refractivity: 45.3539 cm^3
• Polarizability: 17.582735 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-90 °C/8 mmHg(lit.); 88-90°C/8mm
• Flash Point: 159.8 °F; 71 °C; 71°C(159°F)
• Density: 1.266; 1.267 g/mL at 25 °C(lit.)
• Refractive Index: 1.5740; n20/D 1.574(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%, stab. with 0.1% 4-tert-butylcatechol; 99%
• Linear Formula: H2C=CHC6H3Cl2

DETAILS

MP Biomedicals - 05215967

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D74509

Packaging
2.5, 10 g in glass bottle