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

• ChemBase ID: 70069
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: O1c2c(NCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)OCCN2
• InChI: InChI=1S/C8H8ClNO/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5,10H,3-4H2
• InChIKey: AOVKRHZWXUMSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 7-chloro-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 7-Chloro-3,4-dihydro-2H-benzo[b][1,4]oxazine; 7-CHLORO-3,4-DIHYDRO-2H-BENZO[1,4]OXAZINE

Database IDs

• CAS Number: 113770-21-1
• MDL Number: MFCD07364075
• PubChem SID: 162035794
• PubChem CID: 13643241

CALCULATED PROPERTIES

• Acid pKa: 18.734554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7007924
• LogD (pH = 7.4): 1.7206137
• Log P: 1.7208724
• Molar Refractivity: 45.5508 cm^3
• Polarizability: 16.971373 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%