2-(3,5-dimethoxyphenyl)acetonitrile

• ChemBase ID: 8426
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N#CCc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CC#N)cc(c1)OC
• InChI: InChI=1S/C10H11NO2/c1-12-9-5-8(3-4-11)6-10(7-9)13-2/h5-7H,3H2,1-2H3
• InChIKey: UUNRWZQWCNTSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(3,5-dimethoxyphenyl)acetonitrile
• Synonyms: 3,5-Dimethoxyphenylacetonitrile; 3,5-Dimethoxyphenylacetonitrile; (3,5-Dimethoxyphenyl)acetonitrile; 3,4-DIMETHOXYPHENYLACETONITRILE; 3,5-二甲氧基苯基乙腈; (3,5-二甲氧基苯基)乙腈

Database IDs

• CAS Number: 13388-75-5; 93-17-4
• EC Number: 202-225-1
• MDL Number: MFCD00016395
• Beilstein Number: 2096481
• PubChem SID: 24881315; 160971733
• PubChem CID: 139445

CALCULATED PROPERTIES

• Acid pKa: 13.623429
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3536004
• LogD (pH = 7.4): 1.3536001
• Log P: 1.3536004
• Molar Refractivity: 49.2713 cm^3
• Polarizability: 18.885635 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C; 52-55°C; 53-56°C; 54-57 °C(lit.)
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT-HARMFUL
• RTECS: AL9325000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22; 22
• Safety Statements: 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H312
• GHS Precautionary statements: P280H
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98+%; 99%
• Linear Formula: (CH3O)2C6H3CH2CN

DETAILS

Sigma Aldrich - 591149

Packaging
1 g in glass bottle