1,3-benzothiazole-2-thiol

• ChemBase ID: 104290
• Molecular Formular: C7H5NS2
• Molecular Mass: 167.2513
• Monoisotopic Mass: 166.98634117
• SMILES: Sc1nc2c(s1)cccc2
• Canonical SMILES: Sc1nc2c(s1)cccc2
• InChI: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
• InChIKey: YXIWHUQXZSMYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-2-thiol
• IUPAC Traditional name: rokon
• Synonyms: 2-Mercaptobenzothiazole; MBT; 2-Mercapto benzothiazole; 2-Benzothiazolethiol; 2-MERCAPTOBENZOTHIAZOLE; benzo[d]thiazole-2-thiol; Benzothiazole-2-thiol; 2-苯并噻唑硫醇; 2-巯基苯并噻唑

Database IDs

• CAS Number: 149-30-4; 118090-09-8
• EC Number: 205-736-8
• MDL Number: MFCD00005781
• Beilstein Number: 119484
• Merck Index: 145868
• PubChem SID: 24882837; 24896831; 24882844; 162091028; 24886948
• PubChem CID: 697993

CALCULATED PROPERTIES

• Acid pKa: 7.4582186
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8863287
• LogD (pH = 7.4): 2.6320386
• Log P: 2.890929
• Molar Refractivity: 44.6118 cm^3
• Polarizability: 18.701284 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in alkali and alkali carbonate solutions
• Apperance: slightly yellow powder
• Melting Point: 177-181 °C(lit.); 178-181 °C; 178-182°C; 179-182 °C; 180°C; 180.2 - 181.7 °C
• Boiling Point: > 260 °C at 1013 hPa with decomposition; > 260°C
• Flash Point: 200 °C; 243 °C; 243°C(469°F); 392 °F; 469.4 °F; ca. 252 °C (open cup)
• Density: 1.42 g/cm^3 at 20 °C; 1.420
• Vapor Pressure: 3E-6 hPa at 25 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Air Sensitive
• RTECS: DL6475000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 2811; 3077; UN3077
• German water hazard class: 2
• Hazard Class: 6.1; 9
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 43-50/53; R:43-50/53
• Safety Statements: 24-37-60-61; S:24-37-60-61
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H410; H400-H410-H302-H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P301+P312-P501A; P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥90% (T); ≥99.0%; 95+%; 97%; 98%
• Grade: matrix substance for MALDI-MS; technical
• Suitability: in accordance for UV test
• Ignition Residue: ≤0.05%
• Cation Traces: Ba: ≤5 mg/kg; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤20 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Quality: for the determination of Ag, Au, Bi, Cd, Hg, Ir, Pt, Tl
• Analyte suitability: peptides; polymers; proteins
• Empirical Formula (Hill Notation): C7H5NS2

DETAILS

MP Biomedicals - 05214996

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155351

Purity: 98% Yellow powder.

Sigma Aldrich - 63730

Packaging
250 g in poly bottle

Sigma Aldrich - M3302

Packaging
1 kg in poly bottle
100 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 76154

Other Notes
Matrix for matrix-assisted laser desorption ionization MS1

Sigma Aldrich - 63720

General description
Visit our Titration Center to learn more.

REFERENCES

• Reagent for determination of Ag, Au, Bu, Cd, Hg, Ir, Pt, Tl.