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

• ChemBase ID: 80628
• Molecular Formular: C9H10ClNO3S
• Molecular Mass: 247.6986
• Monoisotopic Mass: 247.00699187
• SMILES: S(=O)(=O)(c1cc2c(cc1)N(CCO2)C)Cl
• Canonical SMILES: CN1CCOc2c1ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H10ClNO3S/c1-11-4-5-14-9-6-7(15(10,12)13)2-3-8(9)11/h2-3,6H,4-5H2,1H3
• InChIKey: PQOZDBIEDQALFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonyl chloride
• IUPAC Traditional name: 4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonyl chloride
• Synonyms: 7-(Chlorosulphonyl)-3,4-dihydro-4-methyl-2H-1,4-benzoxazine; 3,4-Dihydro-4-methyl-2H-1,4-benzoxazine-7-sulphonyl chloride

Database IDs

• CAS Number: 368869-93-6
• MDL Number: MFCD02681911
• PubChem SID: 162067748
• PubChem CID: 2776403

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6983963
• LogD (pH = 7.4): 1.6983964
• Log P: 1.6983964
• Molar Refractivity: 59.175 cm^3
• Polarizability: 23.06345 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-45°C

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon