1-methoxy-2-(prop-2-en-1-yl)benzene

• ChemBase ID: 142638
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: COc1ccccc1CC=C
• Canonical SMILES: C=CCc1ccccc1OC
• InChI: InChI=1S/C10H12O/c1-3-6-9-7-4-5-8-10(9)11-2/h3-5,7-8H,1,6H2,2H3
• InChIKey: BCINBJDCXBFCDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2-(prop-2-en-1-yl)benzene
• IUPAC Traditional name: 1-methoxy-2-(prop-2-en-1-yl)benzene
• Synonyms: 1-Allyl-2-methoxybenzene; 2-Allylanisole; 1-烯丙基-2-苯甲醚; 2-烯丙基苯甲醚

Database IDs

• CAS Number: 3698-28-0
• MDL Number: MFCD00272573
• PubChem SID: 162236864
• PubChem CID: 97101

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9141452
• LogD (pH = 7.4): 2.9141452
• Log P: 2.9141452
• Molar Refractivity: 46.8085 cm^3
• Polarizability: 18.162075 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 168.8 °F; 76 °C
• Density: 0.962 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C10H12O

DETAILS

Sigma Aldrich - 706760

Packaging
5 g in glass bottle