2-methoxy-5-methylbenzonitrile

• ChemBase ID: 10631
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1(ccc(c(c1)C#N)OC)C
• Canonical SMILES: N#Cc1cc(C)ccc1OC
• InChI: InChI=1S/C9H9NO/c1-7-3-4-9(11-2)8(5-7)6-10/h3-5H,1-2H3
• InChIKey: MYOASWSDRGHGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-methylbenzonitrile
• IUPAC Traditional name: 2-methoxy-5-methylbenzonitrile
• Synonyms: 2-Methoxy-5-methylbenzonitrile; 2-Methoxy-5-methylbenzonitrile; 2-甲氧基-5-甲基苯甲腈

Database IDs

• CAS Number: 53078-70-9
• MDL Number: MFCD03425693
• PubChem SID: 160973938; 24882669
• PubChem CID: 3801023

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1850922
• LogD (pH = 7.4): 2.1850922
• Log P: 2.1850922
• Molar Refractivity: 43.284 cm^3
• Polarizability: 16.440828 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160 °C/15 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.063 g/mL at 25 °C(lit.); 1.07
• Refractive Index: n20/D 1.5430(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H9NO

DETAILS

Sigma Aldrich - 642908

Packaging
1, 5 g in glass bottle