(3-benzyl-2-methylidenebut-3-en-1-yl)benzene

• ChemBase ID: 150487
• Molecular Formular: C18H18
• Molecular Mass: 234.33552
• Monoisotopic Mass: 234.14085058
• SMILES: C=C(Cc1ccccc1)C(=C)Cc1ccccc1
• Canonical SMILES: C=C(C(=C)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C18H18/c1-15(13-17-9-5-3-6-10-17)16(2)14-18-11-7-4-8-12-18/h3-12H,1-2,13-14H2
• InChIKey: FNCJMHZWHWRYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-benzyl-2-methylidenebut-3-en-1-yl)benzene
• IUPAC Traditional name: (3-benzyl-2-methylidenebut-3-en-1-yl)benzene
• Synonyms: 2,3-Dibenzyl-1,3-butadiene; 2,3-二苄基-1,3-丁二烯

Database IDs

• CAS Number: 62640-74-8
• MDL Number: MFCD00191986
• PubChem SID: 24864452; 162244648
• PubChem CID: 3533591

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.2774925
• LogD (pH = 7.4): 5.2774925
• Log P: 5.2774925
• Molar Refractivity: 78.2504 cm^3
• Polarizability: 30.673988 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 86-88 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Linear Formula: [C6H5CH2C(=CH2)-]2

DETAILS

Sigma Aldrich - 392413

Packaging
1 g in glass bottle