9,10,10-trioxo-9H-10λ6-thioxanthene-3-carbonitrile

• ChemBase ID: 138050
• Molecular Formular: C14H7NO3S
• Molecular Mass: 269.27528
• Monoisotopic Mass: 269.01466409
• SMILES: c1ccc2c(c1)C(=O)c1ccc(cc1S2(=O)=O)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)S(=O)(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C14H7NO3S/c15-8-9-5-6-11-13(7-9)19(17,18)12-4-2-1-3-10(12)14(11)16/h1-7H
• InChIKey: KFTPXAFBDZWJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10,10-trioxo-9H-10λ^6-thioxanthene-3-carbonitrile
• IUPAC Traditional name: 9,10,10-trioxo-10λ^6-thioxanthene-3-carbonitrile
• Synonyms: 9-Oxo-9H-thioxanthene-3-carbonitrile 10,10-dioxide; 9-氧代-9H-噻吨-3-甲腈 10,10-二氧化物

Database IDs

• CAS Number: 51762-94-8
• EC Number: 257-396-5
• MDL Number: MFCD00075352
• PubChem SID: 162232309; 24861399
• PubChem CID: 103957

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.270284
• LogD (pH = 7.4): 2.270284
• Log P: 2.270284
• Molar Refractivity: 69.8293 cm^3
• Polarizability: 27.54929 Å^3
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280-282 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C14H7NO3S

DETAILS

Sigma Aldrich - 346349

包装
25 g in glass bottle