(2E)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile

• ChemBase ID: 34653
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: N#C/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: N#C/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H11NO2/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-6,8H,1-2H3/b4-3+
• InChIKey: WGPTVEZJYRFEGT-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
• Synonyms: (2E)-3-(3,4-Dimethoxyphenyl)acrylonitrile; 3,4-Dimethoxycinnamonitrile, predominantly trans; 3,4-二甲氧基肉桂腈，主要为反式

Database IDs

• CAS Number: 6443-72-7
• EC Number: 229-240-6
• MDL Number: MFCD00001931
• PubChem SID: 160997960; 24848719
• PubChem CID: 1550958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0453594
• LogD (pH = 7.4): 2.0453594
• Log P: 2.0453594
• Molar Refractivity: 54.9656 cm^3
• Polarizability: 20.558113 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (CH3O)2C6H3CH=CHCN

DETAILS

Sigma Aldrich - 145343

Packaging
1 g in glass bottle