3-(4-methoxyphenyl)prop-2-enenitrile

• ChemBase ID: 150711
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: COc1ccc(cc1)/C=C/C#N
• Canonical SMILES: COc1ccc(cc1)/C=C/C#N
• InChI: InChI=1S/C10H9NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7H,1H3
• InChIKey: CNBCNHHPIBKYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)prop-2-enenitrile; (2E)-3-(4-methoxyphenyl)prop-2-enenitrile
• IUPAC Traditional name: 3-(4-methoxyphenyl)prop-2-enenitrile; cinnamonitrile, p-methoxy-
• Synonyms: 4-Methoxycinnamonitrile, mixture of cis and trans; 4-Methoxycinnamonitrile, cis + trans; 4-甲氧基肉桂腈，顺式和反式的混合物; 4-甲氧基肉桂腈, 顺式 +反式

Database IDs

• CAS Number: 28446-68-6
• EC Number: 249-022-4
• MDL Number: MFCD00001934
• Beilstein Number: 2206963
• PubChem SID: 24848636; 162244872
• PubChem CID: 1549677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2030306
• LogD (pH = 7.4): 2.2030306
• Log P: 2.2030306
• Molar Refractivity: 48.5024 cm^3
• Polarizability: 18.04522 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 50-55°C
• Boiling Point: 127-140 °C/1 mmHg(lit.); 130-140°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.095; 1.096 g/mL at 25 °C(lit.)
• Refractive Index: 1.6130; n20/D 1.6131(lit.)

Safety Information

• RTECS: GE1459320
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 22-36/38
• Safety Statements: 26-36/37; 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H302-H315-H319
• GHS Precautionary statements: P280; P280-P305+P351+P338-P302+P352-P321-P362-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 98+%
• Linear Formula: CH3OC6H4CH=CHCN

DETAILS

Sigma Aldrich - 144177

Packaging
10, 50 g in glass bottle