1,3-bis(prop-1-en-2-yl)benzene

• ChemBase ID: 149188
• Molecular Formular: C12H14
• Molecular Mass: 158.23956
• Monoisotopic Mass: 158.10955045
• SMILES: CC(=C)c1cccc(c1)C(=C)C
• Canonical SMILES: CC(=C)c1cccc(c1)C(=C)C
• InChI: InChI=1S/C12H14/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-8H,1,3H2,2,4H3
• InChIKey: IBVPVTPPYGGAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(prop-1-en-2-yl)benzene
• IUPAC Traditional name: 1,3-bis(prop-1-en-2-yl)benzene
• Synonyms: 1,3-Diisopropenylbenzene; 1,3-二异丙烯基苯

Database IDs

• CAS Number: 3748-13-8
• EC Number: 223-146-9
• MDL Number: MFCD00008584
• Beilstein Number: 2073277
• PubChem SID: 24855294; 162243356; 24863883
• PubChem CID: 77353

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0454392
• LogD (pH = 7.4): 4.0454392
• Log P: 4.0454392
• Molar Refractivity: 53.9946 cm^3
• Polarizability: 21.18464 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 231 °C(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 0.925 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.556; n20/D 1.556(lit.)

Safety Information

• RTECS: CY8535000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-50/53
• Safety Statements: 26-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: C6H4[C(CH3)=CH2]2

DETAILS

Sigma Aldrich - 255173

Packaging
1 L in poly bottle
250 mL in poly bottle