4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl chloride

• ChemBase ID: 101101
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: c12c(cc(C(=O)Cl)cc2)OCCN1C
• Canonical SMILES: CN1CCOc2c1ccc(c2)C(=O)Cl
• InChI: InChI=1S/C10H10ClNO2/c1-12-4-5-14-9-6-7(10(11)13)2-3-8(9)12/h2-3,6H,4-5H2,1H3
• InChIKey: PXEFRDHZTILJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl chloride
• IUPAC Traditional name: 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl chloride
• Synonyms: 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl chloride

Database IDs

• CAS Number: 499770-73-9
• MDL Number: MFCD03086106
• PubChem SID: 162087250
• PubChem CID: 2795299

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.943005
• LogD (pH = 7.4): 1.943006
• Log P: 1.943006
• Molar Refractivity: 56.0955 cm^3
• Polarizability: 20.724419 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%