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

• ChemBase ID: 43475
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: c12cc(ccc2OCCN1)Cl
• Canonical SMILES: Clc1ccc2c(c1)NCCO2
• InChI: InChI=1S/C8H8ClNO/c9-6-1-2-8-7(5-6)10-3-4-11-8/h1-2,5,10H,3-4H2
• InChIKey: WMVHXRNLZBQWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 6-chloro-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 6-Chloro-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• CAS Number: 70558-11-1
• MDL Number: MFCD08544339
• PubChem SID: 162048238
• PubChem CID: 12510544

CALCULATED PROPERTIES

• Acid pKa: 18.260395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7095095
• LogD (pH = 7.4): 1.7207274
• Log P: 1.7208724
• Molar Refractivity: 45.5508 cm^3
• Polarizability: 16.974646 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 2.598

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%