benzenecarbothioamide

• ChemBase ID: 85632
• Molecular Formular: C7H7NS
• Molecular Mass: 137.20218
• Monoisotopic Mass: 137.02992023
• SMILES: S=C(c1ccccc1)N
• Canonical SMILES: NC(=S)c1ccccc1
• InChI: InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
• InChIKey: QIOZLISABUUKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzenecarbothioamide
• IUPAC Traditional name: thiobenzamide
• Synonyms: benzene-1-carbothioamide; Thiobenzamide; Benzothioamide; 硫代苯甲酰胺

Database IDs

• CAS Number: 2227-79-4
• EC Number: 218-765-6
• MDL Number: MFCD00008060
• Beilstein Number: 606021
• PubChem SID: 24848890; 162072748
• PubChem CID: 683563

CALCULATED PROPERTIES

• Acid pKa: 12.663506
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.7137557
• LogD (pH = 7.4): 1.7137578
• Log P: 1.7137557
• Molar Refractivity: 43.1273 cm^3
• Polarizability: 16.574827 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow
• Melting Point: 113-117 °C; 113-117 °C(lit.); 114-118°C
• Flash Point: 120°C(248°F)

Safety Information

• RTECS: CV5860000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25
• Safety Statements: 36-45; 45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P309-P310; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0% (N); 98%
• Grade: purum
• Linear Formula: C6H5CSNH2

DETAILS

Sigma Aldrich - 148229

Packaging
10, 50 g in glass bottle