3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride

• ChemBase ID: 24750
• Molecular Formular: C8H6ClNO4S
• Molecular Mass: 247.65554
• Monoisotopic Mass: 246.97060636
• SMILES: c1(=O)n(c2c(o1)cc(S(=O)(=O)Cl)cc2)C
• Canonical SMILES: Cn1c(=O)oc2c1ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO4S/c1-10-6-3-2-5(15(9,12)13)4-7(6)14-8(10)11/h2-4H,1H3
• InChIKey: MRSCMVKREGBNOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride
• IUPAC Traditional name: 3-methyl-2-oxo-1,3-benzoxazole-6-sulfonyl chloride
• Synonyms: 6-(Chlorosulphonyl)-2,3-dihydro-3-methyl-2-oxo-1,3-benzoxazole; 2,3-Dihydro-3-methyl-2-oxo-1,3-benzoxazole-6-sulphonyl chloride; 3-Methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride; 3-methyl-2-oxo-2,3-dihydrobenzo[d]oxazole-6-sulfonyl chloride

Database IDs

• CAS Number: 62522-63-8
• MDL Number: MFCD03033702
• PubChem SID: 160988057
• PubChem CID: 2772060

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1419957
• LogD (pH = 7.4): 1.1419957
• Log P: 1.1419957
• Molar Refractivity: 53.5743 cm^3
• Polarizability: 21.383434 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C; 137-139°C
• Hydrophobicity(logP): -0.888

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%