7-chloro-1,3-benzoxazole-2-thiol

• ChemBase ID: 59164
• Molecular Formular: C7H4ClNOS
• Molecular Mass: 185.63076
• Monoisotopic Mass: 184.97021243
• SMILES: n1c(oc2c1cccc2Cl)S
• Canonical SMILES: Sc1nc2c(o1)c(Cl)ccc2
• InChI: InChI=1S/C7H4ClNOS/c8-4-2-1-3-5-6(4)10-7(11)9-5/h1-3H,(H,9,11)
• InChIKey: XXRDNTGJMQMSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1,3-benzoxazole-2-thiol
• IUPAC Traditional name: 7-chloro-1,3-benzoxazole-2-thiol
• Synonyms: 7-Chloro-2-mercaptobenzoxazole; 7-Chloro-1,3-benzoxazole-2-thiol; 7-CHLORO-2-MERCAPTOBENZOXAZOLE; 7-氯-2-巯基苯并噁唑

Database IDs

• CAS Number: 51793-93-2
• MDL Number: MFCD08282770
• PubChem SID: 24878331; 162063927
• PubChem CID: 4452239

CALCULATED PROPERTIES

• Acid pKa: 6.599586
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.669433
• LogD (pH = 7.4): 1.9293774
• Log P: 2.7013674
• Molar Refractivity: 45.011 cm^3
• Polarizability: 18.801872 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-256 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H4ClNOS

DETAILS

Sigma Aldrich - 538442

Packaging
5 g in glass bottle