2,3-dihydro-1H-1,3-benzodiazole-2-thione

• ChemBase ID: 148116
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: c1ccc2c(c1)[nH]c(=S)[nH]2
• Canonical SMILES: S=c1[nH]c2c([nH]1)cccc2
• InChI: InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
• InChIKey: YHMYGUUIMTVXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-1,3-benzodiazole-2-thione
• IUPAC Traditional name: 1,3-dihydro-1,3-benzodiazole-2-thione
• Synonyms: 2-Benzimidazolethiol; 2-Mercaptobenzimidazole; 2-苯并咪唑硫醇; 2-巯基苯并咪唑

Database IDs

• CAS Number: 583-39-1
• EC Number: 209-502-6
• MDL Number: MFCD00466107
• Beilstein Number: 119867
• PubChem SID: 162242293; 24896821
• PubChem CID: 707035

CALCULATED PROPERTIES

• Acid pKa: 8.1591425
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.034375
• LogD (pH = 7.4): 1.9674875
• Log P: 2.035279
• Molar Refractivity: 47.9857 cm^3
• Polarizability: 17.15341 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300-304 °C(lit.)

Safety Information

• RTECS: DE1050000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H6N2S

DETAILS

Sigma Aldrich - M3205

Packaging
100, 500 g in poly bottle
5 g in glass bottle