1-(chloromethyl)-4-[(E)-2-phenylethenyl]benzene

• ChemBase ID: 147134
• Molecular Formular: C15H13Cl
• Molecular Mass: 228.71672
• Monoisotopic Mass: 228.0705781
• SMILES: c1ccc(cc1)/C=C/c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)/C=C/c1ccccc1
• InChI: InChI=1S/C15H13Cl/c16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-11H,12H2/b7-6+
• InChIKey: IWJQBYQAGGHNAB-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-[(E)-2-phenylethenyl]benzene
• IUPAC Traditional name: 1-(chloromethyl)-4-[(E)-2-phenylethenyl]benzene
• Synonyms: 4-Chloromethylstilbene, predominantly trans; 4-氯甲基芪，主要为反式

Database IDs

• CAS Number: 150253-59-1
• MDL Number: MFCD00009921
• PubChem SID: 24855459; 162241325
• PubChem CID: 5853061

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.900329
• LogD (pH = 7.4): 4.900329
• Log P: 4.900329
• Molar Refractivity: 71.3797 cm^3
• Polarizability: 27.216469 Å^3

PROPERTIES

Physical Property

• Melting Point: 113-117 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: C6H5CH=CHC6H4CH2Cl

DETAILS

Sigma Aldrich - 255491

Packaging
1 g in glass bottle
250 mg in glass bottle