5-methyl-2,3-dihydro-1,3-benzoxazole-2-thione

• ChemBase ID: 85491
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: [nH]1c(=S)oc2ccc(cc12)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=S)o2
• InChI: InChI=1S/C8H7NOS/c1-5-2-3-7-6(4-5)9-8(11)10-7/h2-4H,1H3,(H,9,11)
• InChIKey: SSWZUOXLFTXIEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,3-dihydro-1,3-benzoxazole-2-thione
• IUPAC Traditional name: 5-methyl-3H-1,3-benzoxazole-2-thione
• Synonyms: 2-Mercapto-5-methylbenzoxazole; 5-Methylbenzoxazoline-2-thione; 5-Methyl-2(3H)-benzoxazolethione; 5-Methyl-2,3-dihydro-1,3-benzoxazole-2-thione; 5-甲基苯并噁唑啉

Database IDs

• CAS Number: 22876-22-8
• MDL Number: MFCD00052492
• PubChem SID: 162072607
• PubChem CID: 710258

CALCULATED PROPERTIES

• Acid pKa: 10.791325
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7349155
• LogD (pH = 7.4): 2.73475
• Log P: 2.7349176
• Molar Refractivity: 49.2963 cm^3
• Polarizability: 18.465029 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-225°C; 225 - 227°C
• Hydrophobicity(logP): 3.173

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%