2-bromobenzene-1-carbothioamide

• ChemBase ID: 141573
• Molecular Formular: C7H6BrNS
• Molecular Mass: 216.09824
• Monoisotopic Mass: 214.9404322
• SMILES: c1ccc(c(c1)C(=S)N)Br
• Canonical SMILES: NC(=S)c1ccccc1Br
• InChI: InChI=1S/C7H6BrNS/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: GHCQWSAFBXLYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobenzene-1-carbothioamide
• IUPAC Traditional name: 2-bromobenzenecarbothioamide
• Synonyms: 2-Bromothiobenzamide; 2-BROMOTHIOBENZAMIDE; 2-溴硫代苯甲酰胺

Database IDs

• CAS Number: 30216-44-5
• MDL Number: MFCD04973314
• PubChem SID: 162235807
• PubChem CID: 2734818

CALCULATED PROPERTIES

• Acid pKa: 11.003623
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.4825096
• LogD (pH = 7.4): 2.4826047
• Log P: 2.4825084
• Molar Refractivity: 50.7501 cm^3
• Polarizability: 19.262709 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-86 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H6BrNS

DETAILS

Sigma Aldrich - 684791

Packaging
1, 5 g in glass bottle