8-chloro-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 238597
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: c12c(NCCO1)cccc2Cl
• Canonical SMILES: Clc1cccc2c1OCCN2
• InChI: InChI=1S/C8H8ClNO/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-3,10H,4-5H2
• InChIKey: BMCXOTDTJQCKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 8-chloro-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 8-chloro-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• MDL Number: MFCD08544329
• PubChem SID: 164294507
• PubChem CID: 16244450

CALCULATED PROPERTIES

• Acid pKa: 18.442505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7057636
• LogD (pH = 7.4): 1.7206789
• Log P: 1.7208724
• Molar Refractivity: 45.5508 cm^3
• Polarizability: 17.000317 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.598

Product Information

• Purity: 95%