2-(7-methoxy-3,4-dihydronaphthalen-1-yl)acetonitrile

• ChemBase ID: 172937
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1c(ccc2c1C(=CCC2)CC#N)OC
• Canonical SMILES: COc1cc2C(=CCCc2cc1)CC#N
• InChI: InChI=1S/C13H13NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h4-6,9H,2-3,7H2,1H3
• InChIKey: MGJHVZKRAOYORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxy-3,4-dihydronaphthalen-1-yl)acetonitrile
• IUPAC Traditional name: 2-(7-methoxy-3,4-dihydronaphthalen-1-yl)acetonitrile
• Synonyms: (7-Methoxy-3,4-dihydro-1-naphthalenyl)acetonitrile; 3,4-Dihydro-7-methoxy-1-naphthaleneacetonitrile; 7-Methoxy-3,4-dihydro-1-naphthalenyl-acetonitrile

Database IDs

• CAS Number: 861960-34-1
• PubChem SID: 164228847
• PubChem CID: 11287102

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4702775
• LogD (pH = 7.4): 2.4702775
• Log P: 2.4702775
• Molar Refractivity: 60.6477 cm^3
• Polarizability: 22.765188 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 41-43°C

Safety Information

• Storage Condition: Refrigerator