4-methoxynaphthalene-1-carbonitrile

• ChemBase ID: 145556
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: COc1ccc(c2c1cccc2)C#N
• Canonical SMILES: COc1ccc(c2c1cccc2)C#N
• InChI: InChI=1S/C12H9NO/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-7H,1H3
• InChIKey: FRCZUGOIGNQOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxynaphthalene-1-carbonitrile
• IUPAC Traditional name: 4-methoxynaphthalene-1-carbonitrile
• Synonyms: 1-Cyano-4-methoxynaphthalene; 4-Methoxy-1-naphthonitrile; 1-氰基-4-甲氧基萘; 4-甲氧基-1-萘腈; 4-甲氧基-1-萘甲腈

Database IDs

• CAS Number: 5961-55-7
• EC Number: 227-734-6
• MDL Number: MFCD00003925
• Beilstein Number: 2096262
• PubChem SID: 24849415; 162239761
• PubChem CID: 80063

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: 22.249495 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102 °C(lit.); 100-103°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3OC10H6CN

DETAILS

Sigma Aldrich - 154229

Packaging
5, 25 g in glass bottle