3-bromobenzene-1-carbothioamide

• ChemBase ID: 141094
• Molecular Formular: C7H6BrNS
• Molecular Mass: 216.09824
• Monoisotopic Mass: 214.9404322
• SMILES: c1cc(cc(c1)Br)C(=S)N
• Canonical SMILES: Brc1cccc(c1)C(=S)N
• InChI: InChI=1S/C7H6BrNS/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: YCFFEUUASMKLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromobenzene-1-carbothioamide
• IUPAC Traditional name: 3-bromobenzenecarbothioamide
• Synonyms: 3-Bromothiobenzamide; 3-BROMOTHIOBENZAMIDE; 3-溴硫代苯甲酰胺

Database IDs

• CAS Number: 2227-62-5
• MDL Number: MFCD04973313
• PubChem SID: 162235329
• PubChem CID: 2757186

CALCULATED PROPERTIES

• Acid pKa: 12.299913
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.4825084
• LogD (pH = 7.4): 2.4825132
• Log P: 2.4825084
• Molar Refractivity: 50.7501 cm^3
• Polarizability: 19.259651 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 684813

Packaging
1, 5 g in glass bottle