4-methoxybenzene-1,3-dicarbonitrile

• ChemBase ID: 153004
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: COc1ccc(cc1C#N)C#N
• Canonical SMILES: N#Cc1cc(C#N)ccc1OC
• InChI: InChI=1S/C9H6N2O/c1-12-9-3-2-7(5-10)4-8(9)6-11/h2-4H,1H3
• InChIKey: FKYJRTADEPVQIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzene-1,3-dicarbonitrile
• IUPAC Traditional name: 4-methoxybenzene-1,3-dicarbonitrile
• Synonyms: (2,4-dicyanomethoxybenzene); 4-Methoxyisophthalonitrile; (2,4-二氰基甲氧基苯); 4-甲氧基间苯二腈

Database IDs

• CAS Number: 80323-72-4
• MDL Number: MFCD03701508
• PubChem SID: 24874650; 162247145
• PubChem CID: 5061995

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.527767
• LogD (pH = 7.4): 1.527767
• Log P: 1.527767
• Molar Refractivity: 43.9644 cm^3
• Polarizability: 16.507826 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-209 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 22-26-36/37/39-45
• 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: CH3OC6H3(CN)2

DETAILS

Sigma Aldrich - 527831

Packaging
1 g in glass bottle