1-methyl-3-(prop-1-en-2-yl)benzene

• ChemBase ID: 297585
• Molecular Formular: C10H12
• Molecular Mass: 132.20228
• Monoisotopic Mass: 132.09390038
• SMILES: Cc1cccc(c1)C(=C)C
• Canonical SMILES: Cc1cccc(c1)C(=C)C
• InChI: InChI=1S/C10H12/c1-8(2)10-6-4-5-9(3)7-10/h4-7H,1H2,2-3H3
• InChIKey: XXTQHVKTTBLFRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(prop-1-en-2-yl)benzene
• IUPAC Traditional name: 1-methyl-3-ethenyl benzene
• Synonyms: 1-Isopropenyl-3-methylbenzene; alpha,3-Dimethylstyrene; 1-异丙烯基-3-甲基苯

Database IDs

• CAS Number: 1124-20-5
• EC Number: 214-394-9
• MDL Number: MFCD08060972
• PubChem SID: 180683116
• PubChem CID: 70759

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.522764
• LogD (pH = 7.4): 3.522764
• Log P: 3.522764
• Molar Refractivity: 45.0675 cm^3
• Polarizability: 17.555325 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3295
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338