N-[(5E)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ylidene]hydroxylamine

• ChemBase ID: 261353
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: c12/C(=N/O)/CCCOc1ccc(c2)Br
• Canonical SMILES: O/N=C/1\CCCOc2c1cc(Br)cc2
• InChI: InChI=1S/C10H10BrNO2/c11-7-3-4-10-8(6-7)9(12-13)2-1-5-14-10/h3-4,6,13H,1-2,5H2/b12-9+
• InChIKey: VBZGBCSHRUMCAQ-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5E)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(5E)-7-bromo-3,4-dihydro-2H-1-benzoxepin-5-ylidene]hydroxylamine
• Synonyms: 7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-hydroxylamine

Database IDs

• MDL Number: MFCD12912866
• PubChem SID: 164317263
• PubChem CID: 45791779

CALCULATED PROPERTIES

• Acid pKa: 7.4704623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3738506
• LogD (pH = 7.4): 2.1127803
• Log P: 2.3784575
• Molar Refractivity: 57.2638 cm^3
• Polarizability: 21.905413 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 3.432

Product Information

• Purity: 95%