benzenecarbothioic S-acid

• ChemBase ID: 104700
• Molecular Formular: C7H6OS
• Molecular Mass: 138.18694
• Monoisotopic Mass: 138.01393581
• SMILES: SC(=O)c1ccccc1
• Canonical SMILES: SC(=O)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 S-acid
• IUPAC Traditional name: benzenecarbothioic acid
• Synonyms: Benzenecarbothioic acid; THIOBENZOIC ACID; Thiobenzoic acid; 硫代苯甲酸

Database IDs

• CAS Number: 98-91-9
• EC Number: 202-712-9
• MDL Number: MFCD00004852
• Beilstein Number: 2039640
• PubChem SID: 24900083; 162091687; 24889105
• PubChem CID: 7414

CALCULATED PROPERTIES

• Acid pKa: 2.4272
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.006069
• LogD (pH = 7.4): 1.0014207
• Log P: 2.1443431
• Molar Refractivity: 39.728 cm^3
• Polarizability: 15.318336 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15-18 °C(lit.)
• Boiling Point: 122 °C/30 mmHg(lit.)
• Flash Point: 201.2 °F; 94 °C
• Density: 1.174 g/mL at 25 °C(lit.); 1.18 g/ml
• Refractive Index: n20/D 1.605; n20/D 1.605(lit.)

Safety Information

• Storage Condition: 2-8°C
• RTECS: DH6839000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-28; 26-28-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (T); 90%
• Grade: technical; technical grade
• Linear Formula: C6H5COSH

DETAILS

MP Biomedicals - 02156860

1 ml = approx. 1.18 g

Sigma Aldrich - T28207

Packaging
5, 100, 500 g in glass bottle