6-methoxynaphthalene-2-carbonitrile

• ChemBase ID: 6949
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: c1(ccc2c(c1)ccc(c2)C#N)OC
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C#N
• InChI: InChI=1S/C12H9NO/c1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h2-7H,1H3
• InChIKey: SWEFYGCKCMJSPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxynaphthalene-2-carbonitrile
• IUPAC Traditional name: 6-methoxynaphthalene-2-carbonitrile
• Synonyms: 2-Cyano-6-methoxynaphthalene; 2-Cyano-6-methoxynaphthalene; 6-Methoxy-2-naphthonitrile; 6-methoxy-2-naphthonitrile; 6-methoxynaphthalene-2-carbonitrile; 2-氰基-6-甲氧基萘; 6-甲氧基-2-萘腈

Database IDs

• CAS Number: 67886-70-8
• MDL Number: MFCD00009692
• PubChem SID: 24853710; 160970256
• PubChem CID: 349173

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: 22.242205 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C; 106-107 °C(lit.); 106-107°C
• Boiling Point: 205-208 °C/14 mmHg(lit.)
• Hydrophobicity(logP): 2.912

Safety Information

• Storage Warning: TOXIC
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3OC10H6CN

DETAILS

Sigma Aldrich - 228761

Packaging
5 g in glass bottle