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

• ChemBase ID: 33399
• Molecular Formular: C7H4ClNOS
• Molecular Mass: 185.63076
• Monoisotopic Mass: 184.97021243
• SMILES: n1c(oc2c1cc(cc2)Cl)S
• Canonical SMILES: Clc1ccc2c(c1)nc(o2)S
• InChI: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
• InChIKey: BOBIZYYFYLLRAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-benzoxazole-2-thiol
• IUPAC Traditional name: 5-chloro-1,3-benzoxazole-2-thiol
• Synonyms: 5-Chloro-2-mercaptobenzoxazole; 5-Chloro-1,3-benzoxazole-2-thiol; 5-chloro-2-mercaptobenzoxazole; 5-Chlorobenzo[d]oxazole-2(3H)-thione; 5-Chloro-2-mercaptobenzoxazole; 5-Chlorobenzoxazole-2-thiol; 5-Chloro-benzooxazole-2-thiol; 5-氯-2-巯基苯并噁唑; 5-氯苯并恶唑-2-硫醇

Database IDs

• CAS Number: 22876-19-3
• MDL Number: MFCD00175241
• PubChem SID: 24878329; 160996706
• PubChem CID: 708870

CALCULATED PROPERTIES

• Acid pKa: 6.5684433
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6671576
• LogD (pH = 7.4): 1.908498
• Log P: 2.7013674
• Molar Refractivity: 45.011 cm^3
• Polarizability: 18.772903 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 277 °C; 277 - 279°C; 280-285 °C(lit.); 280-285°C
• Hydrophobicity(logP): 3.027

Safety Information

• Storage Warning: IRRITANT
• RTECS: DM4760000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H4ClNOS

DETAILS

Sigma Aldrich - 538426

Packaging
5 g in glass bottle