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

• ChemBase ID: 35749
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: N1c2c(OC(C1)C)ccc(c2)Cl
• Canonical SMILES: CC1CNc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C9H10ClNO/c1-6-5-11-8-4-7(10)2-3-9(8)12-6/h2-4,6,11H,5H2,1H3
• InChIKey: CEDHFNZEZCCEMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11603432
• PubChem SID: 160999056
• PubChem CID: 25219794

CALCULATED PROPERTIES

• Acid pKa: 18.034706
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1259956
• LogD (pH = 7.4): 2.1373014
• Log P: 2.1374474
• Molar Refractivity: 49.9696 cm^3
• Polarizability: 18.809076 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 3.117

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%