4-bromobenzene-1-carbothioamide

• ChemBase ID: 141572
• Molecular Formular: C7H6BrNS
• Molecular Mass: 216.09824
• Monoisotopic Mass: 214.9404322
• SMILES: c1cc(ccc1C(=S)N)Br
• Canonical SMILES: NC(=S)c1ccc(cc1)Br
• InChI: InChI=1S/C7H6BrNS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: AIPANIYQEBQYGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzene-1-carbothioamide
• IUPAC Traditional name: 4-bromobenzenecarbothioamide
• Synonyms: 4-Bromothiobenzamide; 4-BROMOTHIOBENZAMIDE; 4-bromobenzene-1-carbothioamide; 4-溴硫代苯甲酰胺

Database IDs

• CAS Number: 26197-93-3
• MDL Number: MFCD04114360
• PubChem SID: 162235806
• PubChem CID: 1549289

CALCULATED PROPERTIES

• Acid pKa: 12.436242
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.4825084
• LogD (pH = 7.4): 2.482512
• Log P: 2.4825084
• Molar Refractivity: 50.7501 cm^3
• Polarizability: 19.259403 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-143 °C
• Hydrophobicity(logP): 2.57

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%; null%
• Empirical Formula (Hill Notation): C7H6BrNS

DETAILS

Sigma Aldrich - 684732

Packaging
1, 5 g in glass bottle