7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 310429
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: c12c(OCCNC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc2c(c1)CNCCO2
• InChI: InChI=1S/C9H10ClNO/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11H,3-4,6H2
• InChIKey: VYHQHLWCSBUSBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine
• Synonyms: 7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine

Database IDs

• CAS Number: 1042628-09-0
• MDL Number: MFCD09055385

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.077426
• LogD (pH = 7.4): 0.5521931
• Log P: 1.8064431
• Molar Refractivity: 48.605 cm^3
• Polarizability: 19.181871 Å^3
• Polar Surface Area: 21.26 Å^2