N-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydroxylamine

• ChemBase ID: 82934
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N(=C\1/c2ccccc2CCC1)\O
• Canonical SMILES: O/N=C/1\CCCc2c1cccc2
• InChI: InChI=1S/C10H11NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,12H,3,5,7H2
• InChIKey: YFDVQUUMKXZPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydroxylamine; N-[(1E)-1,2,3,4-tetrahydronaphthalen-1-ylidene]hydroxylamine
• IUPAC Traditional name: N-(3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine; N-[(1E)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
• Synonyms: 1,2,3,4-tetrahydronaphthalen-1-one oxime; 3,4-Dihydronaphthalen-1(2H)-one oxime

Database IDs

• CAS Number: 3349-64-2
• MDL Number: MFCD00029228
• PubChem SID: 162070053
• PubChem CID: 5483123

CALCULATED PROPERTIES

• Acid pKa: 8.90846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2894933
• LogD (pH = 7.4): 2.277385
• Log P: 2.2906044
• Molar Refractivity: 48.1484 cm^3
• Polarizability: 18.29432 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%