benzenecarbothioic O-acid

• ChemBase ID: 295933
• Molecular Formular: C7H6OS
• Molecular Mass: 138.18694
• Monoisotopic Mass: 138.01393581
• SMILES: c1ccc(cc1)C(=S)O
• Canonical SMILES: OC(=S)c1ccccc1
• InChI: InChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
• InChIKey: UIJGNTRUPZPVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzenecarbothioic O-acid
• IUPAC Traditional name: benzenecarbothioic acid
• Synonyms: Thiobenzoic acid; 硫代苯甲酸

Database IDs

• CAS Number: 98-91-9
• EC Number: 202-712-9
• MDL Number: MFCD00004852
• Beilstein Number: 1071790
• PubChem SID: 180681464
• PubChem CID: 7414

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5206983
• LogD (pH = 7.4): 2.5206983
• Log P: 2.5206983
• Molar Refractivity: 41.3051 cm^3
• Polarizability: 16.05808 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15-18°C
• Boiling Point: 103-105°C/12mm
• Flash Point: >110°C(230°F)
• Density: 1.174
• Refractive Index: 1.6050

Safety Information

• Storage Warning: Air Sensitive
• RTECS: DH6839000
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 94%

REFERENCES

• S-Arylation can be achieved by reaction of the copper(I) derivative with aryl iodides: Synthesis, 68 (1983).