2-methoxynaphthalene-1-carbonitrile

• ChemBase ID: 135430
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: COc1ccc2ccccc2c1C#N
• Canonical SMILES: N#Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C12H9NO/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-7H,1H3
• InChIKey: KPIZWRFKCSLGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxynaphthalene-1-carbonitrile
• IUPAC Traditional name: 2-methoxynaphthalene-1-carbonitrile
• Synonyms: 1-Cyano-2-methoxynaphthalene; 2-Methoxy-1-naphthonitrile; 1-氰基-2-甲氧基萘; 2-甲氧基-1-萘腈

Database IDs

• CAS Number: 16000-39-8
• EC Number: 240-133-3
• MDL Number: MFCD00003867
• PubChem SID: 162229704
• PubChem CID: 85232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6611476
• LogD (pH = 7.4): 2.6611476
• Log P: 2.6611476
• Molar Refractivity: 54.693 cm^3
• Polarizability: 22.247826 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-96 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• 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

• Linear Formula: CH3OC10H6CN