(2E)-2-(phenylmethylidene)-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 295951
• Molecular Formular: C17H14O
• Molecular Mass: 234.29246
• Monoisotopic Mass: 234.10446507
• SMILES: c1ccc(cc1)/C=C/1\CCc2ccccc2C1=O
• Canonical SMILES: O=C1/C(=C/c2ccccc2)/CCc2c1cccc2
• InChI: InChI=1S/C17H14O/c18-17-15(12-13-6-2-1-3-7-13)11-10-14-8-4-5-9-16(14)17/h1-9,12H,10-11H2/b15-12+
• InChIKey: JNRAEZULKWNOQO-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(phenylmethylidene)-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: (2E)-2-(phenylmethylidene)-3,4-dihydronaphthalen-1-one
• Synonyms: 2-Benzylidene-1,2,3,4-tetrahydronaphthalen-1-one; 2-Benzylidene-1-tetralone; 2-苯亚甲基-1-四氢萘酮

Database IDs

• CAS Number: 6261-32-1
• EC Number: 000-000-0
• MDL Number: MFCD00019675
• Beilstein Number: 476209
• PubChem SID: 180681482
• PubChem CID: 5376779

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3355713
• LogD (pH = 7.4): 4.3355713
• Log P: 4.3355713
• Molar Refractivity: 74.4731 cm^3
• Polarizability: 28.268827 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%